 Entering Gaussian System, Link 0=g09
 Initial command:
 /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/storage/work/j/jdb488/Allison_Cu/Gau-8373.inp" -scrdir="/storage/work/j/jdb488/Allison_Cu/"
 Entering Link 1 = /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=      8375.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
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 contracts under FAR:
  
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 Rights clause in FAR 52.227-19.
  
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 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
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 Gaussian, Inc. access to this program.  By using this program,
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 business of creating and licensing software in the field of
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                24-Feb-2022 
 ******************************************
 %nproc=4
 Will use up to    4 processors via shared memory.
 %mem=8GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=P
 CM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Thu Feb 24 13:34:30 2022, MaxMem=  1073741824 cpu:         0.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 ----------------------------------------------------------------------
 Proline_RS_Cis_Neu_CuCl.xyz Readded CPHF=(Grid=Fine) and CalcAll after
  complete opt
 ----------------------------------------------------------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -3.07986  -1.78571   0.54573 
 C                    -1.88557  -2.07089  -0.34208 
 C                    -3.8853   -0.783    -0.27254 
 H                    -2.74933  -1.34819   1.48278 
 H                    -3.64425  -2.68474   0.76592 
 C                    -2.80217   0.06338  -0.9781 
 H                    -4.55927  -0.18708   0.33303 
 H                    -4.47671  -1.28855  -1.02779 
 N                    -1.55485  -0.74133  -0.94461 
 H                    -2.14426  -2.76539  -1.13541 
 H                    -1.03084  -2.45131   0.20066 
 H                    -1.24874  -0.88201  -1.89534 
 C                    -2.55764   1.39346  -0.31007 
 H                    -3.08355   0.27831  -2.00519 
 O                    -1.48375   1.6881    0.18357 
 O                    -3.526     2.26679  -0.2683 
 H                    -4.33387   1.96954  -0.69408 
 C                     1.943    -1.9848   -0.43155 
 C                     3.46077  -2.03691  -0.46472 
 C                     3.8486   -0.62404  -0.04613 
 H                     3.81759  -2.24546  -1.47024 
 H                     3.85943  -2.7916    0.20406 
 C                     2.80605   0.23287  -0.78883 
 H                     4.86082  -0.3567   -0.32532 
 H                     3.74525  -0.50613   1.02909 
 C                     2.46376   1.52009  -0.0896 
 N                     1.59108  -0.61274  -0.918 
 H                     1.57445  -2.08995   0.58149 
 H                     1.46036  -2.7207   -1.06239 
 H                     3.17752   0.48861  -1.778 
 H                     1.37495  -0.67361  -1.90144 
 O                     1.33779   1.76004   0.30835 
 O                     3.3983    2.41085   0.09945 
 H                     4.25412   2.16091  -0.25742 
 Cu                   -0.02878   0.30049  -0.00083 
 Cl                    0.00275  -0.57028   2.26475 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     36 NQM=       36 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1          12           1           1          14           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250  14.0030740   1.0078250
 NucSpn=           0           0           0           1           1           0           1           1           2           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   0.4037610   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   7.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=           1           1          12           1          16          16           1          12          12          12
 AtmWgt=   1.0078250   1.0078250  12.0000000   1.0078250  15.9949146  15.9949146   1.0078250  12.0000000  12.0000000  12.0000000
 NucSpn=           1           1           0           1           0           0           1           0           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   0.0000000   0.0000000   0.0000000
 AtZNuc=   1.0000000   1.0000000   6.0000000   1.0000000   8.0000000   8.0000000   1.0000000   6.0000000   6.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=           1           1          12           1           1          12          14           1           1           1
 AtmWgt=   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250  12.0000000  14.0030740   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           0           1           1           0           2           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   0.0000000   0.4037610   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   6.0000000   7.0000000   1.0000000   1.0000000   1.0000000

  Atom        31          32          33          34          35          36
 IAtWgt=           1          16          16           1          63          35
 AtmWgt=   1.0078250  15.9949146  15.9949146   1.0078250  62.9295992  34.9688527
 NucSpn=           1           0           0           1           3           3
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000
 NMagM=    2.7928460   0.0000000   0.0000000   2.7928460   2.2233000   0.8218740
 AtZNuc=   1.0000000   8.0000000   8.0000000   1.0000000  29.0000000  17.0000000
 Leave Link  101 at Thu Feb 24 13:34:30 2022, MaxMem=  1073741824 cpu:         0.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5152         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.5244         calculate D2E/DX2 analytically  !
 ! R3    R(1,4)                  1.0857         calculate D2E/DX2 analytically  !
 ! R4    R(1,5)                  1.0841         calculate D2E/DX2 analytically  !
 ! R5    R(2,9)                  1.4967         calculate D2E/DX2 analytically  !
 ! R6    R(2,10)                 1.0856         calculate D2E/DX2 analytically  !
 ! R7    R(2,11)                 1.0816         calculate D2E/DX2 analytically  !
 ! R8    R(3,6)                  1.5451         calculate D2E/DX2 analytically  !
 ! R9    R(3,7)                  1.0845         calculate D2E/DX2 analytically  !
 ! R10   R(3,8)                  1.0843         calculate D2E/DX2 analytically  !
 ! R11   R(6,9)                  1.4847         calculate D2E/DX2 analytically  !
 ! R12   R(6,13)                 1.5084         calculate D2E/DX2 analytically  !
 ! R13   R(6,14)                 1.0864         calculate D2E/DX2 analytically  !
 ! R14   R(9,12)                 1.0086         calculate D2E/DX2 analytically  !
 ! R15   R(9,35)                 2.0749         calculate D2E/DX2 analytically  !
 ! R16   R(13,15)                1.2181         calculate D2E/DX2 analytically  !
 ! R17   R(13,16)                1.3047         calculate D2E/DX2 analytically  !
 ! R18   R(15,35)                2.019          calculate D2E/DX2 analytically  !
 ! R19   R(16,17)                0.9604         calculate D2E/DX2 analytically  !
 ! R20   R(18,19)                1.519          calculate D2E/DX2 analytically  !
 ! R21   R(18,27)                1.4977         calculate D2E/DX2 analytically  !
 ! R22   R(18,28)                1.0831         calculate D2E/DX2 analytically  !
 ! R23   R(18,29)                1.0828         calculate D2E/DX2 analytically  !
 ! R24   R(19,20)                1.5238         calculate D2E/DX2 analytically  !
 ! R25   R(19,21)                1.0871         calculate D2E/DX2 analytically  !
 ! R26   R(19,22)                1.0843         calculate D2E/DX2 analytically  !
 ! R27   R(20,23)                1.5404         calculate D2E/DX2 analytically  !
 ! R28   R(20,24)                1.0835         calculate D2E/DX2 analytically  !
 ! R29   R(20,25)                1.0866         calculate D2E/DX2 analytically  !
 ! R30   R(23,26)                1.5043         calculate D2E/DX2 analytically  !
 ! R31   R(23,27)                1.4859         calculate D2E/DX2 analytically  !
 ! R32   R(23,30)                1.0871         calculate D2E/DX2 analytically  !
 ! R33   R(26,32)                1.2181         calculate D2E/DX2 analytically  !
 ! R34   R(26,33)                1.3048         calculate D2E/DX2 analytically  !
 ! R35   R(27,31)                1.0087         calculate D2E/DX2 analytically  !
 ! R36   R(27,35)                2.0734         calculate D2E/DX2 analytically  !
 ! R37   R(32,35)                2.0232         calculate D2E/DX2 analytically  !
 ! R38   R(33,34)                0.9603         calculate D2E/DX2 analytically  !
 ! R39   R(35,36)                2.4274         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              103.0464         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,4)              109.9738         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,5)              111.9171         calculate D2E/DX2 analytically  !
 ! A4    A(3,1,4)              111.0435         calculate D2E/DX2 analytically  !
 ! A5    A(3,1,5)              112.2995         calculate D2E/DX2 analytically  !
 ! A6    A(4,1,5)              108.5052         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,9)              104.0546         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,10)             111.1468         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,11)             113.2694         calculate D2E/DX2 analytically  !
 ! A10   A(9,2,10)             109.0711         calculate D2E/DX2 analytically  !
 ! A11   A(9,2,11)             109.8667         calculate D2E/DX2 analytically  !
 ! A12   A(10,2,11)            109.2681         calculate D2E/DX2 analytically  !
 ! A13   A(1,3,6)              103.5947         calculate D2E/DX2 analytically  !
 ! A14   A(1,3,7)              112.9591         calculate D2E/DX2 analytically  !
 ! A15   A(1,3,8)              110.8172         calculate D2E/DX2 analytically  !
 ! A16   A(6,3,7)              112.9325         calculate D2E/DX2 analytically  !
 ! A17   A(6,3,8)              108.6437         calculate D2E/DX2 analytically  !
 ! A18   A(7,3,8)              107.8285         calculate D2E/DX2 analytically  !
 ! A19   A(3,6,9)              106.3631         calculate D2E/DX2 analytically  !
 ! A20   A(3,6,13)             113.2313         calculate D2E/DX2 analytically  !
 ! A21   A(3,6,14)             111.009          calculate D2E/DX2 analytically  !
 ! A22   A(9,6,13)             109.3746         calculate D2E/DX2 analytically  !
 ! A23   A(9,6,14)             110.2505         calculate D2E/DX2 analytically  !
 ! A24   A(13,6,14)            106.6328         calculate D2E/DX2 analytically  !
 ! A25   A(2,9,6)              107.7525         calculate D2E/DX2 analytically  !
 ! A26   A(2,9,12)             108.8208         calculate D2E/DX2 analytically  !
 ! A27   A(2,9,35)             115.1788         calculate D2E/DX2 analytically  !
 ! A28   A(6,9,12)             108.0165         calculate D2E/DX2 analytically  !
 ! A29   A(6,9,35)             110.8554         calculate D2E/DX2 analytically  !
 ! A30   A(12,9,35)            105.9956         calculate D2E/DX2 analytically  !
 ! A31   A(6,13,15)            122.3917         calculate D2E/DX2 analytically  !
 ! A32   A(6,13,16)            118.9547         calculate D2E/DX2 analytically  !
 ! A33   A(15,13,16)           118.6508         calculate D2E/DX2 analytically  !
 ! A34   A(13,15,35)           115.599          calculate D2E/DX2 analytically  !
 ! A35   A(13,16,17)           113.765          calculate D2E/DX2 analytically  !
 ! A36   A(19,18,27)           105.0179         calculate D2E/DX2 analytically  !
 ! A37   A(19,18,28)           110.9209         calculate D2E/DX2 analytically  !
 ! A38   A(19,18,29)           114.1624         calculate D2E/DX2 analytically  !
 ! A39   A(27,18,28)           108.2265         calculate D2E/DX2 analytically  !
 ! A40   A(27,18,29)           109.1875         calculate D2E/DX2 analytically  !
 ! A41   A(28,18,29)           109.1027         calculate D2E/DX2 analytically  !
 ! A42   A(18,19,20)           102.5038         calculate D2E/DX2 analytically  !
 ! A43   A(18,19,21)           110.7764         calculate D2E/DX2 analytically  !
 ! A44   A(18,19,22)           112.1951         calculate D2E/DX2 analytically  !
 ! A45   A(20,19,21)           110.3906         calculate D2E/DX2 analytically  !
 ! A46   A(20,19,22)           112.4792         calculate D2E/DX2 analytically  !
 ! A47   A(21,19,22)           108.4378         calculate D2E/DX2 analytically  !
 ! A48   A(19,20,23)           102.1865         calculate D2E/DX2 analytically  !
 ! A49   A(19,20,24)           113.3137         calculate D2E/DX2 analytically  !
 ! A50   A(19,20,25)           110.3794         calculate D2E/DX2 analytically  !
 ! A51   A(23,20,24)           111.7644         calculate D2E/DX2 analytically  !
 ! A52   A(23,20,25)           110.6323         calculate D2E/DX2 analytically  !
 ! A53   A(24,20,25)           108.4848         calculate D2E/DX2 analytically  !
 ! A54   A(20,23,26)           113.9474         calculate D2E/DX2 analytically  !
 ! A55   A(20,23,27)           106.1853         calculate D2E/DX2 analytically  !
 ! A56   A(20,23,30)           109.7737         calculate D2E/DX2 analytically  !
 ! A57   A(26,23,27)           109.9565         calculate D2E/DX2 analytically  !
 ! A58   A(26,23,30)           107.4204         calculate D2E/DX2 analytically  !
 ! A59   A(27,23,30)           109.5221         calculate D2E/DX2 analytically  !
 ! A60   A(23,26,32)           122.0556         calculate D2E/DX2 analytically  !
 ! A61   A(23,26,33)           119.243          calculate D2E/DX2 analytically  !
 ! A62   A(32,26,33)           118.7015         calculate D2E/DX2 analytically  !
 ! A63   A(18,27,23)           107.5166         calculate D2E/DX2 analytically  !
 ! A64   A(18,27,31)           108.1627         calculate D2E/DX2 analytically  !
 ! A65   A(18,27,35)           116.3211         calculate D2E/DX2 analytically  !
 ! A66   A(23,27,31)           107.1142         calculate D2E/DX2 analytically  !
 ! A67   A(23,27,35)           110.4687         calculate D2E/DX2 analytically  !
 ! A68   A(31,27,35)           106.8848         calculate D2E/DX2 analytically  !
 ! A69   A(26,32,35)           115.6156         calculate D2E/DX2 analytically  !
 ! A70   A(26,33,34)           114.0013         calculate D2E/DX2 analytically  !
 ! A71   A(9,35,15)             81.7554         calculate D2E/DX2 analytically  !
 ! A72   A(9,35,27)             98.7573         calculate D2E/DX2 analytically  !
 ! A73   A(9,35,32)            158.2075         calculate D2E/DX2 analytically  !
 ! A74   A(9,35,36)            104.7131         calculate D2E/DX2 analytically  !
 ! A75   A(15,35,27)           154.971          calculate D2E/DX2 analytically  !
 ! A76   A(15,35,32)            88.6816         calculate D2E/DX2 analytically  !
 ! A77   A(15,35,36)            99.8264         calculate D2E/DX2 analytically  !
 ! A78   A(27,35,32)            81.8159         calculate D2E/DX2 analytically  !
 ! A79   A(27,35,36)           104.1652         calculate D2E/DX2 analytically  !
 ! A80   A(32,35,36)            96.1648         calculate D2E/DX2 analytically  !
 ! D1    D(3,1,2,9)             38.6063         calculate D2E/DX2 analytically  !
 ! D2    D(3,1,2,10)           -78.6503         calculate D2E/DX2 analytically  !
 ! D3    D(3,1,2,11)           157.8808         calculate D2E/DX2 analytically  !
 ! D4    D(4,1,2,9)            -79.8443         calculate D2E/DX2 analytically  !
 ! D5    D(4,1,2,10)           162.8991         calculate D2E/DX2 analytically  !
 ! D6    D(4,1,2,11)            39.4302         calculate D2E/DX2 analytically  !
 ! D7    D(5,1,2,9)            159.4754         calculate D2E/DX2 analytically  !
 ! D8    D(5,1,2,10)            42.2188         calculate D2E/DX2 analytically  !
 ! D9    D(5,1,2,11)           -81.2501         calculate D2E/DX2 analytically  !
 ! D10   D(2,1,3,6)            -35.5856         calculate D2E/DX2 analytically  !
 ! D11   D(2,1,3,7)           -158.1204         calculate D2E/DX2 analytically  !
 ! D12   D(2,1,3,8)             80.7618         calculate D2E/DX2 analytically  !
 ! D13   D(4,1,3,6)             82.1148         calculate D2E/DX2 analytically  !
 ! D14   D(4,1,3,7)            -40.42           calculate D2E/DX2 analytically  !
 ! D15   D(4,1,3,8)           -161.5378         calculate D2E/DX2 analytically  !
 ! D16   D(5,1,3,6)           -156.1935         calculate D2E/DX2 analytically  !
 ! D17   D(5,1,3,7)             81.2717         calculate D2E/DX2 analytically  !
 ! D18   D(5,1,3,8)            -39.8461         calculate D2E/DX2 analytically  !
 ! D19   D(1,2,9,6)            -26.7503         calculate D2E/DX2 analytically  !
 ! D20   D(1,2,9,12)          -143.6363         calculate D2E/DX2 analytically  !
 ! D21   D(1,2,9,35)            97.5524         calculate D2E/DX2 analytically  !
 ! D22   D(10,2,9,6)            91.9374         calculate D2E/DX2 analytically  !
 ! D23   D(10,2,9,12)          -24.9487         calculate D2E/DX2 analytically  !
 ! D24   D(10,2,9,35)         -143.7599         calculate D2E/DX2 analytically  !
 ! D25   D(11,2,9,6)          -148.3159         calculate D2E/DX2 analytically  !
 ! D26   D(11,2,9,12)           94.798          calculate D2E/DX2 analytically  !
 ! D27   D(11,2,9,35)          -24.0132         calculate D2E/DX2 analytically  !
 ! D28   D(1,3,6,9)             19.5755         calculate D2E/DX2 analytically  !
 ! D29   D(1,3,6,13)          -100.5759         calculate D2E/DX2 analytically  !
 ! D30   D(1,3,6,14)           139.5217         calculate D2E/DX2 analytically  !
 ! D31   D(7,3,6,9)            142.128          calculate D2E/DX2 analytically  !
 ! D32   D(7,3,6,13)            21.9765         calculate D2E/DX2 analytically  !
 ! D33   D(7,3,6,14)           -97.9258         calculate D2E/DX2 analytically  !
 ! D34   D(8,3,6,9)            -98.2947         calculate D2E/DX2 analytically  !
 ! D35   D(8,3,6,13)           141.5539         calculate D2E/DX2 analytically  !
 ! D36   D(8,3,6,14)            21.6515         calculate D2E/DX2 analytically  !
 ! D37   D(3,6,9,2)              4.3034         calculate D2E/DX2 analytically  !
 ! D38   D(3,6,9,12)           121.7118         calculate D2E/DX2 analytically  !
 ! D39   D(3,6,9,35)          -122.5668         calculate D2E/DX2 analytically  !
 ! D40   D(13,6,9,2)           126.9207         calculate D2E/DX2 analytically  !
 ! D41   D(13,6,9,12)         -115.6709         calculate D2E/DX2 analytically  !
 ! D42   D(13,6,9,35)            0.0504         calculate D2E/DX2 analytically  !
 ! D43   D(14,6,9,2)          -116.1336         calculate D2E/DX2 analytically  !
 ! D44   D(14,6,9,12)            1.2748         calculate D2E/DX2 analytically  !
 ! D45   D(14,6,9,35)          116.9962         calculate D2E/DX2 analytically  !
 ! D46   D(3,6,13,15)          117.1572         calculate D2E/DX2 analytically  !
 ! D47   D(3,6,13,16)          -63.465          calculate D2E/DX2 analytically  !
 ! D48   D(9,6,13,15)           -1.2629         calculate D2E/DX2 analytically  !
 ! D49   D(9,6,13,16)          178.1149         calculate D2E/DX2 analytically  !
 ! D50   D(14,6,13,15)        -120.4707         calculate D2E/DX2 analytically  !
 ! D51   D(14,6,13,16)          58.9071         calculate D2E/DX2 analytically  !
 ! D52   D(2,9,35,15)         -122.0692         calculate D2E/DX2 analytically  !
 ! D53   D(2,9,35,27)           83.2372         calculate D2E/DX2 analytically  !
 ! D54   D(2,9,35,32)          173.0832         calculate D2E/DX2 analytically  !
 ! D55   D(2,9,35,36)          -24.0073         calculate D2E/DX2 analytically  !
 ! D56   D(6,9,35,15)            0.59           calculate D2E/DX2 analytically  !
 ! D57   D(6,9,35,27)         -154.1036         calculate D2E/DX2 analytically  !
 ! D58   D(6,9,35,32)          -64.2576         calculate D2E/DX2 analytically  !
 ! D59   D(6,9,35,36)           98.6519         calculate D2E/DX2 analytically  !
 ! D60   D(12,9,35,15)         117.5595         calculate D2E/DX2 analytically  !
 ! D61   D(12,9,35,27)         -37.1341         calculate D2E/DX2 analytically  !
 ! D62   D(12,9,35,32)          52.7119         calculate D2E/DX2 analytically  !
 ! D63   D(12,9,35,36)        -144.3786         calculate D2E/DX2 analytically  !
 ! D64   D(6,13,15,35)           1.8474         calculate D2E/DX2 analytically  !
 ! D65   D(16,13,15,35)       -177.5322         calculate D2E/DX2 analytically  !
 ! D66   D(6,13,16,17)          -0.6654         calculate D2E/DX2 analytically  !
 ! D67   D(15,13,16,17)        178.7358         calculate D2E/DX2 analytically  !
 ! D68   D(13,15,35,9)          -1.3338         calculate D2E/DX2 analytically  !
 ! D69   D(13,15,35,27)         91.7213         calculate D2E/DX2 analytically  !
 ! D70   D(13,15,35,32)        159.0247         calculate D2E/DX2 analytically  !
 ! D71   D(13,15,35,36)       -104.9464         calculate D2E/DX2 analytically  !
 ! D72   D(27,18,19,20)         36.6489         calculate D2E/DX2 analytically  !
 ! D73   D(27,18,19,21)        -81.1156         calculate D2E/DX2 analytically  !
 ! D74   D(27,18,19,22)        157.5432         calculate D2E/DX2 analytically  !
 ! D75   D(28,18,19,20)        -80.0467         calculate D2E/DX2 analytically  !
 ! D76   D(28,18,19,21)        162.1887         calculate D2E/DX2 analytically  !
 ! D77   D(28,18,19,22)         40.8476         calculate D2E/DX2 analytically  !
 ! D78   D(29,18,19,20)        156.2078         calculate D2E/DX2 analytically  !
 ! D79   D(29,18,19,21)         38.4433         calculate D2E/DX2 analytically  !
 ! D80   D(29,18,19,22)        -82.8979         calculate D2E/DX2 analytically  !
 ! D81   D(19,18,27,23)        -18.48           calculate D2E/DX2 analytically  !
 ! D82   D(19,18,27,31)         96.8804         calculate D2E/DX2 analytically  !
 ! D83   D(19,18,27,35)       -142.8994         calculate D2E/DX2 analytically  !
 ! D84   D(28,18,27,23)        100.0474         calculate D2E/DX2 analytically  !
 ! D85   D(28,18,27,31)       -144.5922         calculate D2E/DX2 analytically  !
 ! D86   D(28,18,27,35)        -24.372          calculate D2E/DX2 analytically  !
 ! D87   D(29,18,27,23)       -141.3059         calculate D2E/DX2 analytically  !
 ! D88   D(29,18,27,31)        -25.9455         calculate D2E/DX2 analytically  !
 ! D89   D(29,18,27,35)         94.2747         calculate D2E/DX2 analytically  !
 ! D90   D(18,19,20,23)        -40.0479         calculate D2E/DX2 analytically  !
 ! D91   D(18,19,20,24)       -160.4546         calculate D2E/DX2 analytically  !
 ! D92   D(18,19,20,25)         77.6489         calculate D2E/DX2 analytically  !
 ! D93   D(21,19,20,23)         77.9903         calculate D2E/DX2 analytically  !
 ! D94   D(21,19,20,24)        -42.4164         calculate D2E/DX2 analytically  !
 ! D95   D(21,19,20,25)       -164.3129         calculate D2E/DX2 analytically  !
 ! D96   D(22,19,20,23)       -160.7463         calculate D2E/DX2 analytically  !
 ! D97   D(22,19,20,24)         78.847          calculate D2E/DX2 analytically  !
 ! D98   D(22,19,20,25)        -43.0496         calculate D2E/DX2 analytically  !
 ! D99   D(19,20,23,26)        150.4983         calculate D2E/DX2 analytically  !
 ! D100  D(19,20,23,27)         29.3151         calculate D2E/DX2 analytically  !
 ! D101  D(19,20,23,30)        -88.9863         calculate D2E/DX2 analytically  !
 ! D102  D(24,20,23,26)        -88.0225         calculate D2E/DX2 analytically  !
 ! D103  D(24,20,23,27)        150.7944         calculate D2E/DX2 analytically  !
 ! D104  D(24,20,23,30)         32.493          calculate D2E/DX2 analytically  !
 ! D105  D(25,20,23,26)         32.9825         calculate D2E/DX2 analytically  !
 ! D106  D(25,20,23,27)        -88.2007         calculate D2E/DX2 analytically  !
 ! D107  D(25,20,23,30)        153.4979         calculate D2E/DX2 analytically  !
 ! D108  D(20,23,26,32)       -117.8846         calculate D2E/DX2 analytically  !
 ! D109  D(20,23,26,33)         62.1013         calculate D2E/DX2 analytically  !
 ! D110  D(27,23,26,32)          1.1773         calculate D2E/DX2 analytically  !
 ! D111  D(27,23,26,33)       -178.8368         calculate D2E/DX2 analytically  !
 ! D112  D(30,23,26,32)        120.2909         calculate D2E/DX2 analytically  !
 ! D113  D(30,23,26,33)        -59.7233         calculate D2E/DX2 analytically  !
 ! D114  D(20,23,27,18)         -6.9151         calculate D2E/DX2 analytically  !
 ! D115  D(20,23,27,31)       -122.968          calculate D2E/DX2 analytically  !
 ! D116  D(20,23,27,35)        120.9717         calculate D2E/DX2 analytically  !
 ! D117  D(26,23,27,18)       -130.6288         calculate D2E/DX2 analytically  !
 ! D118  D(26,23,27,31)        113.3183         calculate D2E/DX2 analytically  !
 ! D119  D(26,23,27,35)         -2.7421         calculate D2E/DX2 analytically  !
 ! D120  D(30,23,27,18)        111.5525         calculate D2E/DX2 analytically  !
 ! D121  D(30,23,27,31)         -4.5004         calculate D2E/DX2 analytically  !
 ! D122  D(30,23,27,35)       -120.5607         calculate D2E/DX2 analytically  !
 ! D123  D(23,26,32,35)          1.1497         calculate D2E/DX2 analytically  !
 ! D124  D(33,26,32,35)       -178.8363         calculate D2E/DX2 analytically  !
 ! D125  D(23,26,33,34)          1.2903         calculate D2E/DX2 analytically  !
 ! D126  D(32,26,33,34)       -178.7233         calculate D2E/DX2 analytically  !
 ! D127  D(18,27,35,9)         -76.4911         calculate D2E/DX2 analytically  !
 ! D128  D(18,27,35,15)       -165.7446         calculate D2E/DX2 analytically  !
 ! D129  D(18,27,35,32)        125.5372         calculate D2E/DX2 analytically  !
 ! D130  D(18,27,35,36)         31.2017         calculate D2E/DX2 analytically  !
 ! D131  D(23,27,35,9)         160.6158         calculate D2E/DX2 analytically  !
 ! D132  D(23,27,35,15)         71.3622         calculate D2E/DX2 analytically  !
 ! D133  D(23,27,35,32)          2.644          calculate D2E/DX2 analytically  !
 ! D134  D(23,27,35,36)        -91.6915         calculate D2E/DX2 analytically  !
 ! D135  D(31,27,35,9)          44.4125         calculate D2E/DX2 analytically  !
 ! D136  D(31,27,35,15)        -44.8411         calculate D2E/DX2 analytically  !
 ! D137  D(31,27,35,32)       -113.5593         calculate D2E/DX2 analytically  !
 ! D138  D(31,27,35,36)        152.1052         calculate D2E/DX2 analytically  !
 ! D139  D(26,32,35,9)         -95.3021         calculate D2E/DX2 analytically  !
 ! D140  D(26,32,35,15)       -158.9473         calculate D2E/DX2 analytically  !
 ! D141  D(26,32,35,27)         -2.1715         calculate D2E/DX2 analytically  !
 ! D142  D(26,32,35,36)        101.3105         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    216 maximum allowed number of steps=    216.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Feb 24 13:34:30 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.079863   -1.785710    0.545734
      2          6           0       -1.885569   -2.070893   -0.342079
      3          6           0       -3.885296   -0.782996   -0.272540
      4          1           0       -2.749327   -1.348188    1.482779
      5          1           0       -3.644250   -2.684740    0.765922
      6          6           0       -2.802167    0.063378   -0.978095
      7          1           0       -4.559266   -0.187081    0.333032
      8          1           0       -4.476711   -1.288545   -1.027791
      9          7           0       -1.554852   -0.741329   -0.944611
     10          1           0       -2.144257   -2.765391   -1.135414
     11          1           0       -1.030844   -2.451309    0.200657
     12          1           0       -1.248742   -0.882012   -1.895336
     13          6           0       -2.557636    1.393459   -0.310073
     14          1           0       -3.083550    0.278306   -2.005192
     15          8           0       -1.483745    1.688102    0.183566
     16          8           0       -3.526004    2.266793   -0.268304
     17          1           0       -4.333868    1.969542   -0.694082
     18          6           0        1.942998   -1.984796   -0.431551
     19          6           0        3.460771   -2.036908   -0.464720
     20          6           0        3.848601   -0.624036   -0.046131
     21          1           0        3.817588   -2.245458   -1.470237
     22          1           0        3.859427   -2.791599    0.204055
     23          6           0        2.806051    0.232867   -0.788828
     24          1           0        4.860816   -0.356704   -0.325315
     25          1           0        3.745252   -0.506134    1.029092
     26          6           0        2.463755    1.520089   -0.089601
     27          7           0        1.591075   -0.612737   -0.918002
     28          1           0        1.574450   -2.089947    0.581489
     29          1           0        1.460364   -2.720698   -1.062389
     30          1           0        3.177519    0.488610   -1.777999
     31          1           0        1.374953   -0.673609   -1.901443
     32          8           0        1.337790    1.760038    0.308346
     33          8           0        3.398304    2.410849    0.099451
     34          1           0        4.254123    2.160906   -0.257418
     35         29           0       -0.028778    0.300490   -0.000827
     36         17           0        0.002746   -0.570275    2.264747
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.515216   0.000000
     3  C    1.524379   2.379585   0.000000
     4  H    1.085695   2.144408   2.165875   0.000000
     5  H    1.084099   2.167356   2.180169   1.761006   0.000000
     6  C    2.412114   2.408273   1.545097   2.837466   3.361971
     7  H    2.188490   3.339637   1.084467   2.438435   2.694986
     8  H    2.162022   2.792183   1.084323   3.048012   2.420694
     9  N    2.374346   1.496716   2.425775   2.772593   3.326914
    10  H    2.159026   1.085646   2.775907   3.038011   2.423131
    11  H    2.181875   1.081588   3.339922   2.411202   2.684009
    12  H    3.182530   2.057084   3.097529   3.725686   4.008813
    13  C    3.333503   3.529084   2.549715   3.281416   4.355480
    14  H    3.281372   3.117666   2.184317   3.863047   4.095497
    15  O    3.840069   3.816780   3.475889   3.536765   4.912094
    16  O    4.157461   4.638102   3.070883   4.091162   5.059771
    17  H    4.148685   4.737424   2.820528   4.272801   4.926411
    18  C    5.120923   3.830580   5.953034   5.107626   5.756840
    19  C    6.622991   5.347854   7.454792   6.544647   7.239854
    20  C    7.050064   5.921291   7.738843   6.811359   7.813370
    21  H    7.200718   5.816289   7.931437   7.256016   7.802077
    22  H    7.020136   5.815725   8.015133   6.884345   7.525442
    23  C    6.363937   5.245779   6.787684   6.206622   7.248176
    24  H    8.115120   6.960778   8.756654   7.884575   8.885195
    25  H    6.960829   6.002893   7.745719   6.564636   7.708458
    26  C    6.485650   5.645841   6.756339   6.154317   7.464599
    27  N    5.033493   3.813785   5.516906   5.014352   5.876855
    28  H    4.664383   3.581211   5.678584   4.478569   5.255723
    29  H    4.906518   3.483728   5.740612   5.107168   5.422278
    30  H    7.051744   5.852160   7.332581   7.009565   7.942180
    31  H    5.202964   3.874922   5.507768   5.377518   6.029252
    32  O    5.669598   5.048676   5.838243   5.267342   6.692245
    33  O    7.731554   6.942642   7.961774   7.337392   8.718187
    34  H    8.367089   7.457286   8.655457   8.024359   9.322650
    35  Cu   3.736319   3.031103   4.015034   3.510073   4.750909
    36  Cl   3.732930   3.551497   4.647574   2.964883   4.474150
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.206622   0.000000
     8  H    2.152734   1.752677   0.000000
     9  N    1.484746   3.311505   2.973823   0.000000
    10  H    2.908527   3.825740   2.762788   2.116750   0.000000
    11  H    3.294039   4.194522   3.838633   2.123736   1.767320
    12  H    2.036719   4.050694   3.367148   1.008649   2.219582
    13  C    1.508365   2.630250   3.375072   2.442444   4.260059
    14  H    1.086416   2.803857   2.313273   2.121652   3.301950
    15  O    2.393203   3.605202   4.391544   2.679547   4.691437
    16  O    2.425444   2.729603   3.757804   3.659458   5.289989
    17  H    2.461754   2.399331   3.278246   3.890311   5.235338
    18  C    5.197145   6.789389   6.484823   3.747585   4.220238
    19  C    6.625643   8.269175   7.992541   5.202432   5.691824
    20  C    6.750838   8.427747   8.409283   5.478898   6.456492
    21  H    7.028092   8.812513   8.361031   5.603731   5.993833
    22  H    7.343378   8.813316   8.559662   5.902326   6.151348
    23  C    5.613970   7.462092   7.443818   4.471107   5.797864
    24  H    7.702201   9.444582   9.410165   6.456954   7.451784
    25  H    6.871815   8.339743   8.511381   5.660559   6.669006
    26  C    5.535464   7.239881   7.545773   4.689803   6.379094
    27  N    4.445370   6.290705   6.106292   3.148666   4.316699
    28  H    5.120926   6.426905   6.312573   3.733669   4.151236
    29  H    5.091891   6.678500   6.107464   3.608781   3.605638
    30  H    6.047918   8.048034   7.893562   4.960103   6.270784
    31  H    4.340974   6.359602   5.948394   3.082835   4.164996
    32  O    4.655409   6.210246   6.699817   4.024191   5.889703
    33  O    6.716961   8.374170   8.773372   5.963224   7.683641
    34  H    7.396636   9.139885   9.419111   6.529885   8.122718
    35  Cu   2.950078   4.568863   4.833611   2.074853   3.893863
    36  Cl   4.334176   4.968935   5.605556   3.571463   4.581403
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.627424   0.000000
    13  C    4.168235   3.066599   0.000000
    14  H    4.065731   2.173690   2.096087   0.000000
    15  O    4.164149   3.313992   1.218087   3.055743   0.000000
    16  O    5.357820   4.212853   1.304681   2.677055   2.170228
    17  H    5.590568   4.369482   1.906393   2.478424   2.995442
    18  C    3.075883   3.680490   5.628772   5.732727   5.060743
    19  C    4.559502   5.055686   6.929109   7.110654   6.224485
    20  C    5.216207   5.428537   6.721594   7.259949   5.816585
    21  H    5.132402   5.263781   7.431768   7.367582   6.805299
    22  H    4.902097   5.843574   7.678394   7.906328   6.972634
    23  C    4.785984   4.348409   5.508658   6.014067   4.633099
    24  H    6.275004   6.329898   7.622121   8.144825   6.685331
    25  H    5.223132   5.799443   6.717754   7.513638   5.733410
    26  C    5.297969   4.776338   5.027824   5.998675   3.960506
    27  N    3.392080   3.015336   4.648247   4.881399   3.995226
    28  H    2.657663   3.945147   5.477512   5.830652   4.876941
    29  H    2.806060   3.378435   5.799706   5.525401   5.445888
    30  H    5.501684   4.635101   5.988786   6.268718   5.197490
    31  H    3.656077   2.631966   4.719161   4.560171   4.254068
    32  O    4.832956   4.304276   3.961208   5.205404   2.825209
    33  O    6.577855   6.034662   6.056072   7.140847   4.935974
    34  H    7.029455   6.497973   6.855057   7.774339   5.774179
    35  Cu   2.935495   2.544757   2.772244   3.653711   2.019009
    36  Cl   2.977762   4.355421   4.128136   5.336449   3.411926
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.960359   0.000000
    18  C    6.929115   7.423258   0.000000
    19  C    8.208255   8.767020   1.519030   0.000000
    20  C    7.924081   8.608094   2.373086   1.523757   0.000000
    21  H    8.702494   9.209499   2.158912   1.087141   2.158251
    22  H    8.964097   9.518676   2.174311   1.084318   2.181981
    23  C    6.671036   7.348705   2.406353   2.384446   1.540387
    24  H    8.787761   9.491555   3.342997   2.191494   1.083508
    25  H    7.889457   8.623832   2.751007   2.157701   1.086594
    26  C    6.038768   6.839231   3.559823   3.713083   2.552834
    27  N    5.907478   6.467090   1.497675   2.393635   2.420064
    28  H    6.761506   7.281123   1.083113   2.157678   2.777511
    29  H    7.097148   7.463721   1.082794   2.196908   3.336532
    30  H    7.097770   7.732333   3.074850   2.860625   2.165109
    31  H    5.944114   6.405826   2.049992   2.876351   3.092503
    32  O    4.924004   5.763372   3.864907   4.418312   3.480465
    33  O    6.935563   7.785302   4.660641   4.483830   3.071561
    34  H    7.780855   8.601214   4.749575   4.277151   2.822232
    35  Cu   4.021005   4.669062   3.048927   4.225586   3.986335
    36  Cl   5.188196   5.831943   3.610467   4.643160   4.487053
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.761611   0.000000
    23  C    2.762177   3.353030   0.000000
    24  H    2.442655   2.685466   2.187349   0.000000
    25  H    3.045837   2.432503   2.175558   1.761031   0.000000
    26  C    4.233009   4.541452   1.504336   3.053492   2.645617
    27  N    2.815688   3.339442   1.485900   3.332872   2.905687
    28  H    3.043917   2.419895   2.964806   3.824477   2.724187
    29  H    2.438995   2.713745   3.257185   4.206521   3.807795
    30  H    2.824807   3.892725   1.087130   2.378726   3.031765
    31  H    2.936514   3.884793   2.026734   3.838730   3.772850
    32  O    5.035549   5.204510   2.385756   4.158586   3.383915
    33  O    4.931624   5.223891   2.425574   3.158911   3.081135
    34  H    4.591028   4.989594   2.469138   2.590569   3.004523
    35  Cu   4.841028   4.972035   2.943089   4.944221   3.994331
    36  Cl   5.595477   4.904561   4.222307   5.509526   3.941739
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.448829   0.000000
    28  H    3.778040   2.104970   0.000000
    29  H    4.465130   2.116939   1.764425   0.000000
    30  H    2.103353   2.114087   3.845253   3.709498   0.000000
    31  H    3.046403   1.008747   2.865443   2.214019   2.148310
    32  O    1.218086   2.682936   3.866911   4.687316   3.058426
    33  O    1.304828   3.666519   4.880161   5.606983   2.696028
    34  H    1.908986   3.901447   5.094523   5.681824   2.503561
    35  Cu   2.776333   2.073431   2.936600   3.531577   3.670704
    36  Cl   3.996141   3.557314   2.759169   4.221232   5.248258
                   31         32         33         34         35
    31  H    0.000000
    32  O    3.287429   0.000000
    33  O    4.196595   2.170924   0.000000
    34  H    4.361985   2.997629   0.960340   0.000000
    35  Cu   2.555713   2.023209   4.025986   4.676562   0.000000
    36  Cl   4.387570   3.322681   5.010531   5.647555   2.427355
                   36
    36  Cl   0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.079863   -1.785710    0.545734
      2          6           0       -1.885569   -2.070893   -0.342079
      3          6           0       -3.885296   -0.782996   -0.272540
      4          1           0       -2.749327   -1.348188    1.482779
      5          1           0       -3.644250   -2.684740    0.765922
      6          6           0       -2.802167    0.063378   -0.978095
      7          1           0       -4.559266   -0.187081    0.333032
      8          1           0       -4.476711   -1.288545   -1.027791
      9          7           0       -1.554852   -0.741329   -0.944611
     10          1           0       -2.144257   -2.765391   -1.135414
     11          1           0       -1.030844   -2.451309    0.200657
     12          1           0       -1.248742   -0.882012   -1.895336
     13          6           0       -2.557636    1.393459   -0.310073
     14          1           0       -3.083550    0.278306   -2.005192
     15          8           0       -1.483745    1.688102    0.183566
     16          8           0       -3.526004    2.266793   -0.268304
     17          1           0       -4.333868    1.969542   -0.694082
     18          6           0        1.942998   -1.984796   -0.431551
     19          6           0        3.460771   -2.036908   -0.464720
     20          6           0        3.848601   -0.624036   -0.046131
     21          1           0        3.817588   -2.245458   -1.470237
     22          1           0        3.859427   -2.791599    0.204055
     23          6           0        2.806051    0.232867   -0.788828
     24          1           0        4.860816   -0.356704   -0.325315
     25          1           0        3.745252   -0.506134    1.029092
     26          6           0        2.463755    1.520089   -0.089601
     27          7           0        1.591075   -0.612737   -0.918002
     28          1           0        1.574450   -2.089947    0.581489
     29          1           0        1.460364   -2.720698   -1.062389
     30          1           0        3.177519    0.488610   -1.777999
     31          1           0        1.374953   -0.673609   -1.901443
     32          8           0        1.337790    1.760038    0.308346
     33          8           0        3.398304    2.410849    0.099451
     34          1           0        4.254123    2.160906   -0.257418
     35         29           0       -0.028778    0.300490   -0.000827
     36         17           0        0.002746   -0.570275    2.264747
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5792333      0.2496296      0.2131011
 Leave Link  202 at Thu Feb 24 13:34:31 2022, MaxMem=  1073741824 cpu:         0.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2184.9673994015 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2498
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.21D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     169
 GePol: Fraction of low-weight points (<1% of avg)   =       6.77%
 GePol: Cavity surface area                          =    331.880 Ang**2
 GePol: Cavity volume                                =    368.563 Ang**3
 Leave Link  301 at Thu Feb 24 13:34:31 2022, MaxMem=  1073741824 cpu:         1.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  2.56D-06  NBF=   484
 NBsUse=   482 1.00D-06 EigRej=  7.87D-07 NBFU=   482
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   480   480   480   480   480 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Thu Feb 24 13:34:34 2022, MaxMem=  1073741824 cpu:         4.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Feb 24 13:34:34 2022, MaxMem=  1073741824 cpu:         0.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2902.84345091337    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Thu Feb 24 13:34:46 2022, MaxMem=  1073741824 cpu:        42.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      736627 IEndB=      736627 NGot=  1073741824 MDV=  1073259494
 LenX=  1073259494 LenY=  1073021838
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    18720012.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.55D-15 for   2488.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.48D-15 for   2109    135.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.88D-15 for   2496.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.76D-12 for   2081   2054.
 E= -2900.24138653272    
 DIIS: error= 5.05D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.24138653272     IErMin= 1 ErrMin= 5.05D-02
 ErrMax= 5.05D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D+01 BMatP= 1.74D+01
 IDIUse=3 WtCom= 4.95D-01 WtEn= 5.05D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.701 Goal=   None    Shift=    0.000
 Gap=     0.788 Goal=   None    Shift=    0.000
 GapD=    0.701 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=1.47D-01 MaxDP=2.42D+01              OVMax= 9.19D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.23D-02    CP:  1.22D+00
 E= -2900.97040221002     Delta-E=       -0.729015677306 Rises=F Damp=T
 DIIS: error= 2.40D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.97040221002     IErMin= 2 ErrMin= 2.40D-02
 ErrMax= 2.40D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D+00 BMatP= 1.74D+01
 IDIUse=3 WtCom= 7.60D-01 WtEn= 2.40D-01
 Coeff-Com:  0.246D+00 0.754D+00
 Coeff-En:   0.326D+00 0.674D+00
 Coeff:      0.265D+00 0.735D+00
 Gap=     0.555 Goal=   None    Shift=    0.000
 Gap=     0.019 Goal=   None    Shift=    0.000
 RMSDP=1.90D-01 MaxDP=4.25D+01 DE=-7.29D-01 OVMax= 6.21D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.73D-02    CP:  1.85D-01  1.08D-01
 E= -2902.24587079999     Delta-E=       -1.275468589971 Rises=F Damp=F
 DIIS: error= 1.14D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2902.24587079999     IErMin= 3 ErrMin= 1.14D-02
 ErrMax= 1.14D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-01 BMatP= 2.89D+00
 IDIUse=3 WtCom= 8.86D-01 WtEn= 1.14D-01
 Coeff-Com:  0.104D+00-0.347D-01 0.931D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.918D-01-0.308D-01 0.939D+00
 Gap=     0.367 Goal=   None    Shift=    0.000
 Gap=     0.240 Goal=   None    Shift=    0.000
 RMSDP=1.17D-02 MaxDP=2.28D+00 DE=-1.28D+00 OVMax= 9.78D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.82D-03    CP:  2.39D-01  3.48D-02  9.02D-01
 E= -2902.29573712190     Delta-E=       -0.049866321910 Rises=F Damp=F
 DIIS: error= 4.53D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.29573712190     IErMin= 4 ErrMin= 4.53D-03
 ErrMax= 4.53D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-01 BMatP= 4.12D-01
 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.53D-02
 Coeff-Com:  0.905D-02-0.276D-01 0.426D+00 0.593D+00
 Coeff-En:   0.000D+00 0.000D+00 0.175D+00 0.825D+00
 Coeff:      0.864D-02-0.263D-01 0.415D+00 0.603D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=3.64D-03 MaxDP=7.96D-01 DE=-4.99D-02 OVMax= 2.15D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.35D-03    CP:  2.20D-01  4.49D-02  9.24D-01  9.19D-01
 E= -2902.31968313733     Delta-E=       -0.023946015423 Rises=F Damp=F
 DIIS: error= 1.31D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.31968313733     IErMin= 5 ErrMin= 1.31D-03
 ErrMax= 1.31D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-02 BMatP= 1.46D-01
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02
 Coeff-Com: -0.122D-01 0.237D-01 0.404D-01 0.160D+00 0.788D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.120D-01 0.234D-01 0.399D-01 0.158D+00 0.790D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.07D-03 MaxDP=4.96D-01 DE=-2.39D-02 OVMax= 2.07D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.80D-04    CP:  2.09D-01  5.15D-02  9.40D-01  9.21D-01  1.03D+00
 E= -2902.32207035525     Delta-E=       -0.002387217926 Rises=F Damp=F
 DIIS: error= 6.55D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.32207035525     IErMin= 6 ErrMin= 6.55D-04
 ErrMax= 6.55D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-03 BMatP= 1.10D-02
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.55D-03
 Coeff-Com: -0.803D-02 0.185D-01-0.219D-01 0.117D-02 0.300D+00 0.711D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.798D-02 0.183D-01-0.218D-01 0.116D-02 0.298D+00 0.712D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=9.88D-04 MaxDP=2.47D-01 DE=-2.39D-03 OVMax= 1.08D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.67D-04    CP:  2.04D-01  5.40D-02  9.48D-01  9.35D-01  1.06D+00
                    CP:  1.45D+00
 E= -2902.32263370691     Delta-E=       -0.000563351653 Rises=F Damp=F
 DIIS: error= 2.89D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.32263370691     IErMin= 7 ErrMin= 2.89D-04
 ErrMax= 2.89D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-04 BMatP= 2.09D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.89D-03
 Coeff-Com: -0.555D-04 0.223D-02-0.202D-01-0.490D-01-0.146D+00 0.205D+00
 Coeff-Com:  0.101D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.554D-04 0.222D-02-0.201D-01-0.488D-01-0.146D+00 0.204D+00
 Coeff:      0.101D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=6.88D-04 MaxDP=1.82D-01 DE=-5.63D-04 OVMax= 1.04D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.29D-05    CP:  2.01D-01  5.56D-02  9.54D-01  9.48D-01  1.12D+00
                    CP:  1.87D+00  1.42D+00
 E= -2902.32279963139     Delta-E=       -0.000165924483 Rises=F Damp=F
 DIIS: error= 1.09D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.32279963139     IErMin= 8 ErrMin= 1.09D-04
 ErrMax= 1.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-05 BMatP= 3.12D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03
 Coeff-Com:  0.683D-03-0.849D-03-0.633D-02-0.183D-01-0.801D-01 0.132D-01
 Coeff-Com:  0.433D+00 0.659D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.683D-03-0.848D-03-0.632D-02-0.182D-01-0.800D-01 0.132D-01
 Coeff:      0.432D+00 0.659D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=5.20D-05 MaxDP=1.17D-02 DE=-1.66D-04 OVMax= 2.67D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.99D-05    CP:  2.01D-01  5.56D-02  9.54D-01  9.50D-01  1.13D+00
                    CP:  1.92D+00  1.48D+00  1.14D+00
 E= -2902.32281644123     Delta-E=       -0.000016809835 Rises=F Damp=F
 DIIS: error= 2.79D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.32281644123     IErMin= 9 ErrMin= 2.79D-05
 ErrMax= 2.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-06 BMatP= 4.94D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.155D-03-0.174D-03 0.125D-02 0.363D-02 0.924D-02-0.286D-01
 Coeff-Com: -0.800D-01 0.174D+00 0.921D+00
 Coeff:      0.155D-03-0.174D-03 0.125D-02 0.363D-02 0.924D-02-0.286D-01
 Coeff:     -0.800D-01 0.174D+00 0.921D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.82D-05 MaxDP=6.55D-03 DE=-1.68D-05 OVMax= 1.14D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.55D-05    CP:  2.01D-01  5.55D-02  9.54D-01  9.51D-01  1.14D+00
                    CP:  1.93D+00  1.49D+00  1.26D+00  1.31D+00
 E= -2902.32282062603     Delta-E=       -0.000004184803 Rises=F Damp=F
 DIIS: error= 2.55D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.32282062603     IErMin=10 ErrMin= 2.55D-05
 ErrMax= 2.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-06 BMatP= 6.62D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.799D-04 0.204D-03 0.176D-02 0.367D-02 0.125D-01-0.124D-01
 Coeff-Com: -0.893D-01-0.500D-01 0.210D+00 0.924D+00
 Coeff:     -0.799D-04 0.204D-03 0.176D-02 0.367D-02 0.125D-01-0.124D-01
 Coeff:     -0.893D-01-0.500D-01 0.210D+00 0.924D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.71D-05 MaxDP=5.29D-03 DE=-4.18D-06 OVMax= 7.15D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.50D-06    CP:  2.00D-01  5.56D-02  9.54D-01  9.50D-01  1.14D+00
                    CP:  1.93D+00  1.52D+00  1.34D+00  1.29D+00  1.26D+00
 E= -2902.32282211136     Delta-E=       -0.000001485331 Rises=F Damp=F
 DIIS: error= 2.37D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2902.32282211136     IErMin=11 ErrMin= 2.37D-05
 ErrMax= 2.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-07 BMatP= 2.11D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.378D-04 0.585D-04 0.469D-03 0.361D-03 0.190D-03-0.168D-02
 Coeff-Com: -0.763D-02-0.327D-01-0.113D+00 0.221D+00 0.932D+00
 Coeff:     -0.378D-04 0.585D-04 0.469D-03 0.361D-03 0.190D-03-0.168D-02
 Coeff:     -0.763D-02-0.327D-01-0.113D+00 0.221D+00 0.932D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.12D-05 MaxDP=2.13D-03 DE=-1.49D-06 OVMax= 5.90D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.82D-06    CP:  2.00D-01  5.57D-02  9.54D-01  9.50D-01  1.14D+00
                    CP:  1.94D+00  1.52D+00  1.34D+00  1.30D+00  1.40D+00
                    CP:  1.20D+00
 E= -2902.32282284676     Delta-E=       -0.000000735400 Rises=F Damp=F
 DIIS: error= 2.13D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2902.32282284676     IErMin=12 ErrMin= 2.13D-05
 ErrMax= 2.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-07 BMatP= 6.15D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.830D-05-0.822D-04-0.310D-03-0.712D-03-0.250D-02 0.282D-02
 Coeff-Com:  0.206D-01 0.345D-02-0.718D-01-0.211D+00 0.210D+00 0.105D+01
 Coeff:      0.830D-05-0.822D-04-0.310D-03-0.712D-03-0.250D-02 0.282D-02
 Coeff:      0.206D-01 0.345D-02-0.718D-01-0.211D+00 0.210D+00 0.105D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=5.59D-06 MaxDP=1.28D-03 DE=-7.35D-07 OVMax= 6.01D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.33D-06    CP:  2.00D-01  5.57D-02  9.54D-01  9.50D-01  1.13D+00
                    CP:  1.93D+00  1.52D+00  1.34D+00  1.28D+00  1.49D+00
                    CP:  1.35D+00  1.50D+00
 E= -2902.32282344707     Delta-E=       -0.000000600307 Rises=F Damp=F
 DIIS: error= 1.84D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2902.32282344707     IErMin=13 ErrMin= 1.84D-05
 ErrMax= 1.84D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 3.09D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.223D-04-0.270D-04-0.423D-03-0.424D-03-0.168D-03 0.320D-02
 Coeff-Com:  0.853D-02 0.913D-02 0.368D-01-0.154D+00-0.426D+00 0.140D+00
 Coeff-Com:  0.138D+01
 Coeff:      0.223D-04-0.270D-04-0.423D-03-0.424D-03-0.168D-03 0.320D-02
 Coeff:      0.853D-02 0.913D-02 0.368D-01-0.154D+00-0.426D+00 0.140D+00
 Coeff:      0.138D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=8.06D-06 MaxDP=1.66D-03 DE=-6.00D-07 OVMax= 8.37D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.00D-06    CP:  2.00D-01  5.57D-02  9.54D-01  9.50D-01  1.14D+00
                    CP:  1.93D+00  1.51D+00  1.34D+00  1.27D+00  1.56D+00
                    CP:  1.52D+00  2.11D+00  2.11D+00
 E= -2902.32282411923     Delta-E=       -0.000000672158 Rises=F Damp=F
 DIIS: error= 1.42D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2902.32282411923     IErMin=14 ErrMin= 1.42D-05
 ErrMax= 1.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 2.11D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.752D-05 0.397D-04 0.635D-04 0.390D-03 0.162D-02-0.968D-03
 Coeff-Com: -0.138D-01-0.154D-02 0.724D-01 0.123D+00-0.321D+00-0.880D+00
 Coeff-Com:  0.497D+00 0.152D+01
 Coeff:      0.752D-05 0.397D-04 0.635D-04 0.390D-03 0.162D-02-0.968D-03
 Coeff:     -0.138D-01-0.154D-02 0.724D-01 0.123D+00-0.321D+00-0.880D+00
 Coeff:      0.497D+00 0.152D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.21D-05 MaxDP=2.65D-03 DE=-6.72D-07 OVMax= 1.19D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.37D-06    CP:  2.00D-01  5.57D-02  9.54D-01  9.50D-01  1.14D+00
                    CP:  1.93D+00  1.51D+00  1.33D+00  1.26D+00  1.64D+00
                    CP:  1.59D+00  2.83D+00  3.00D+00  2.45D+00
 E= -2902.32282478063     Delta-E=       -0.000000661405 Rises=F Damp=F
 DIIS: error= 8.51D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2902.32282478063     IErMin=15 ErrMin= 8.51D-06
 ErrMax= 8.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-08 BMatP= 1.31D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.637D-05 0.334D-04 0.255D-03 0.282D-03-0.134D-03-0.244D-02
 Coeff-Com: -0.721D-02-0.397D-02-0.496D-02 0.118D+00 0.157D+00-0.331D+00
 Coeff-Com: -0.690D+00 0.484D+00 0.128D+01
 Coeff:     -0.637D-05 0.334D-04 0.255D-03 0.282D-03-0.134D-03-0.244D-02
 Coeff:     -0.721D-02-0.397D-02-0.496D-02 0.118D+00 0.157D+00-0.331D+00
 Coeff:     -0.690D+00 0.484D+00 0.128D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=7.75D-06 MaxDP=1.77D-03 DE=-6.61D-07 OVMax= 9.47D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.27D-06    CP:  2.00D-01  5.57D-02  9.54D-01  9.50D-01  1.14D+00
                    CP:  1.93D+00  1.51D+00  1.33D+00  1.28D+00  1.70D+00
                    CP:  1.61D+00  3.00D+00  3.00D+00  3.00D+00  2.42D+00
 E= -2902.32282508403     Delta-E=       -0.000000303402 Rises=F Damp=F
 DIIS: error= 4.30D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2902.32282508403     IErMin=16 ErrMin= 4.30D-06
 ErrMax= 4.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-08 BMatP= 6.23D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.562D-05-0.501D-05 0.106D-03-0.488D-04-0.947D-03-0.104D-02
 Coeff-Com:  0.346D-02 0.448D-03-0.347D-01-0.102D-01 0.222D+00 0.287D+00
 Coeff-Com: -0.580D+00-0.532D+00 0.645D+00 0.100D+01
 Coeff:     -0.562D-05-0.501D-05 0.106D-03-0.488D-04-0.947D-03-0.104D-02
 Coeff:      0.346D-02 0.448D-03-0.347D-01-0.102D-01 0.222D+00 0.287D+00
 Coeff:     -0.580D+00-0.532D+00 0.645D+00 0.100D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.94D-06 MaxDP=7.56D-04 DE=-3.03D-07 OVMax= 5.73D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.01D-06    CP:  2.00D-01  5.57D-02  9.54D-01  9.50D-01  1.14D+00
                    CP:  1.93D+00  1.50D+00  1.33D+00  1.28D+00  1.74D+00
                    CP:  1.63D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.87D+00
 E= -2902.32282517693     Delta-E=       -0.000000092901 Rises=F Damp=F
 DIIS: error= 1.58D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2902.32282517693     IErMin=17 ErrMin= 1.58D-06
 ErrMax= 1.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-09 BMatP= 2.70D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.964D-06-0.149D-04-0.390D-04-0.504D-04 0.178D-03 0.608D-03
 Coeff-Com:  0.206D-02 0.682D-03-0.936D-03-0.364D-01-0.165D-01 0.150D+00
 Coeff-Com:  0.138D+00-0.268D+00-0.319D+00 0.196D+00 0.115D+01
 Coeff:     -0.964D-06-0.149D-04-0.390D-04-0.504D-04 0.178D-03 0.608D-03
 Coeff:      0.206D-02 0.682D-03-0.936D-03-0.364D-01-0.165D-01 0.150D+00
 Coeff:      0.138D+00-0.268D+00-0.319D+00 0.196D+00 0.115D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.20D-06 MaxDP=3.80D-04 DE=-9.29D-08 OVMax= 2.46D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.19D-07    CP:  2.00D-01  5.57D-02  9.54D-01  9.51D-01  1.14D+00
                    CP:  1.93D+00  1.50D+00  1.32D+00  1.27D+00  1.75D+00
                    CP:  1.66D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.28D+00  1.83D+00
 E= -2902.32282519670     Delta-E=       -0.000000019762 Rises=F Damp=F
 DIIS: error= 7.62D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2902.32282519670     IErMin=18 ErrMin= 7.62D-07
 ErrMax= 7.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-09 BMatP= 6.88D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.866D-06 0.255D-05-0.501D-04-0.559D-05 0.388D-03 0.617D-03
 Coeff-Com: -0.393D-03-0.605D-03 0.888D-02-0.623D-02-0.685D-01-0.528D-01
 Coeff-Com:  0.220D+00 0.914D-01-0.281D+00-0.271D+00 0.284D+00 0.107D+01
 Coeff:      0.866D-06 0.255D-05-0.501D-04-0.559D-05 0.388D-03 0.617D-03
 Coeff:     -0.393D-03-0.605D-03 0.888D-02-0.623D-02-0.685D-01-0.528D-01
 Coeff:      0.220D+00 0.914D-01-0.281D+00-0.271D+00 0.284D+00 0.107D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.27D-06 MaxDP=2.94D-04 DE=-1.98D-08 OVMax= 9.06D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.17D-07    CP:  2.00D-01  5.57D-02  9.54D-01  9.51D-01  1.14D+00
                    CP:  1.93D+00  1.50D+00  1.32D+00  1.27D+00  1.76D+00
                    CP:  1.67D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.44D+00  2.13D+00  1.53D+00
 E= -2902.32282520075     Delta-E=       -0.000000004051 Rises=F Damp=F
 DIIS: error= 5.55D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2902.32282520075     IErMin=19 ErrMin= 5.55D-07
 ErrMax= 5.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-10 BMatP= 1.89D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.138D-06 0.170D-05 0.204D-05 0.131D-04-0.639D-05-0.980D-04
 Coeff-Com: -0.423D-03-0.244D-04 0.858D-03 0.523D-02-0.503D-02-0.295D-01
 Coeff-Com: -0.203D-02 0.566D-01 0.322D-01-0.677D-01-0.192D+00 0.123D+00
 Coeff-Com:  0.108D+01
 Coeff:      0.138D-06 0.170D-05 0.204D-05 0.131D-04-0.639D-05-0.980D-04
 Coeff:     -0.423D-03-0.244D-04 0.858D-03 0.523D-02-0.503D-02-0.295D-01
 Coeff:     -0.203D-02 0.566D-01 0.322D-01-0.677D-01-0.192D+00 0.123D+00
 Coeff:      0.108D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.62D-07 MaxDP=4.65D-05 DE=-4.05D-09 OVMax= 2.12D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.57D-07    CP:  2.00D-01  5.57D-02  9.54D-01  9.51D-01  1.14D+00
                    CP:  1.93D+00  1.50D+00  1.32D+00  1.27D+00  1.76D+00
                    CP:  1.68D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.49D+00  2.23D+00  1.80D+00  1.59D+00
 E= -2902.32282520182     Delta-E=       -0.000000001076 Rises=F Damp=F
 DIIS: error= 4.82D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32282520182     IErMin=20 ErrMin= 4.82D-07
 ErrMax= 4.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-10 BMatP= 5.18D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.232D-07 0.431D-06 0.112D-04-0.255D-05-0.123D-03-0.179D-03
 Coeff-Com:  0.112D-03 0.327D-03-0.208D-02 0.196D-02 0.151D-01 0.969D-02
 Coeff-Com: -0.547D-01-0.138D-01 0.747D-01 0.575D-01-0.925D-01-0.279D+00
 Coeff-Com:  0.107D+00 0.118D+01
 Coeff:      0.232D-07 0.431D-06 0.112D-04-0.255D-05-0.123D-03-0.179D-03
 Coeff:      0.112D-03 0.327D-03-0.208D-02 0.196D-02 0.151D-01 0.969D-02
 Coeff:     -0.547D-01-0.138D-01 0.747D-01 0.575D-01-0.925D-01-0.279D+00
 Coeff:      0.107D+00 0.118D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=4.29D-07 MaxDP=7.23D-05 DE=-1.08D-09 OVMax= 2.13D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2902.32282520186     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 4.25D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32282520186     IErMin=20 ErrMin= 4.25D-07
 ErrMax= 4.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-10 BMatP= 2.87D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.999D-06-0.660D-06-0.292D-05 0.285D-04 0.612D-04 0.130D-03
 Coeff-Com:  0.361D-04 0.186D-03-0.212D-02-0.495D-03 0.101D-01 0.756D-02
 Coeff-Com: -0.213D-01-0.210D-01 0.212D-01 0.941D-01-0.333D-01-0.474D+00
 Coeff-Com: -0.917D-01 0.151D+01
 Coeff:     -0.999D-06-0.660D-06-0.292D-05 0.285D-04 0.612D-04 0.130D-03
 Coeff:      0.361D-04 0.186D-03-0.212D-02-0.495D-03 0.101D-01 0.756D-02
 Coeff:     -0.213D-01-0.210D-01 0.212D-01 0.941D-01-0.333D-01-0.474D+00
 Coeff:     -0.917D-01 0.151D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.75D-07 MaxDP=5.56D-05 DE=-3.82D-11 OVMax= 2.67D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.74D-07    CP:  1.00D+00
 E= -2902.32282520253     Delta-E=       -0.000000000668 Rises=F Damp=F
 DIIS: error= 3.52D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32282520253     IErMin=20 ErrMin= 3.52D-07
 ErrMax= 3.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-10 BMatP= 1.88D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.926D-05-0.154D-06 0.809D-04 0.142D-03-0.542D-04-0.257D-03
 Coeff-Com:  0.112D-02-0.120D-02-0.106D-01-0.808D-02 0.388D-01 0.137D-01
 Coeff-Com: -0.524D-01-0.486D-01 0.552D-01 0.221D+00 0.139D-01-0.884D+00
 Coeff-Com: -0.352D+00 0.201D+01
 Coeff:     -0.926D-05-0.154D-06 0.809D-04 0.142D-03-0.542D-04-0.257D-03
 Coeff:      0.112D-02-0.120D-02-0.106D-01-0.808D-02 0.388D-01 0.137D-01
 Coeff:     -0.524D-01-0.486D-01 0.552D-01 0.221D+00 0.139D-01-0.884D+00
 Coeff:     -0.352D+00 0.201D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=5.68D-07 MaxDP=8.42D-05 DE=-6.68D-10 OVMax= 4.04D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.03D-08    CP:  1.00D+00  2.50D+00
 E= -2902.32282520347     Delta-E=       -0.000000000942 Rises=F Damp=F
 DIIS: error= 2.48D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32282520347     IErMin=20 ErrMin= 2.48D-07
 ErrMax= 2.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-11 BMatP= 1.32D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.810D-05 0.257D-05-0.418D-04-0.220D-03-0.131D-03 0.153D-03
 Coeff-Com:  0.206D-02-0.319D-02-0.133D-01 0.468D-02 0.280D-01 0.564D-02
 Coeff-Com: -0.437D-01-0.844D-01 0.131D+00 0.543D+00-0.290D+00-0.191D+01
 Coeff-Com:  0.978D+00 0.166D+01
 Coeff:      0.810D-05 0.257D-05-0.418D-04-0.220D-03-0.131D-03 0.153D-03
 Coeff:      0.206D-02-0.319D-02-0.133D-01 0.468D-02 0.280D-01 0.564D-02
 Coeff:     -0.437D-01-0.844D-01 0.131D+00 0.543D+00-0.290D+00-0.191D+01
 Coeff:      0.978D+00 0.166D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=8.08D-07 MaxDP=1.19D-04 DE=-9.42D-10 OVMax= 5.74D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.14D-07    CP:  1.00D+00  3.00D+00  2.46D+00
 E= -2902.32282520416     Delta-E=       -0.000000000688 Rises=F Damp=F
 DIIS: error= 1.02D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32282520416     IErMin=20 ErrMin= 1.02D-07
 ErrMax= 1.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-11 BMatP= 7.92D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.195D-04-0.464D-04-0.819D-05 0.108D-03 0.320D-04 0.166D-03
 Coeff-Com:  0.121D-05-0.108D-02-0.444D-02 0.349D-02 0.117D-01-0.776D-03
 Coeff-Com: -0.315D-01-0.286D-01 0.123D+00 0.245D+00-0.349D+00-0.587D+00
 Coeff-Com:  0.442D+00 0.118D+01
 Coeff:     -0.195D-04-0.464D-04-0.819D-05 0.108D-03 0.320D-04 0.166D-03
 Coeff:      0.121D-05-0.108D-02-0.444D-02 0.349D-02 0.117D-01-0.776D-03
 Coeff:     -0.315D-01-0.286D-01 0.123D+00 0.245D+00-0.349D+00-0.587D+00
 Coeff:      0.442D+00 0.118D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=4.17D-07 MaxDP=6.23D-05 DE=-6.88D-10 OVMax= 3.02D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.60D-08    CP:  1.00D+00  3.00D+00  2.86D+00  1.67D+00
 E= -2902.32282520422     Delta-E=       -0.000000000062 Rises=F Damp=F
 DIIS: error= 3.40D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32282520422     IErMin=20 ErrMin= 3.40D-08
 ErrMax= 3.40D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-12 BMatP= 1.96D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.438D-05 0.255D-04 0.582D-04 0.106D-03-0.512D-03 0.188D-04
 Coeff-Com:  0.233D-02-0.134D-03-0.456D-02-0.800D-03 0.712D-02 0.131D-01
 Coeff-Com: -0.301D-01-0.819D-01 0.114D+00 0.307D+00-0.378D+00-0.213D+00
 Coeff-Com:  0.359D+00 0.906D+00
 Coeff:     -0.438D-05 0.255D-04 0.582D-04 0.106D-03-0.512D-03 0.188D-04
 Coeff:      0.233D-02-0.134D-03-0.456D-02-0.800D-03 0.712D-02 0.131D-01
 Coeff:     -0.301D-01-0.819D-01 0.114D+00 0.307D+00-0.378D+00-0.213D+00
 Coeff:      0.359D+00 0.906D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.08D-07 MaxDP=1.51D-05 DE=-6.18D-11 OVMax= 7.52D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.16D-08    CP:  1.00D+00  3.00D+00  2.85D+00  1.84D+00  1.55D+00
 E= -2902.32282520435     Delta-E=       -0.000000000124 Rises=F Damp=F
 DIIS: error= 2.08D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32282520435     IErMin=20 ErrMin= 2.08D-08
 ErrMax= 2.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-13 BMatP= 3.75D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-04 0.249D-04 0.847D-05-0.125D-03 0.356D-03 0.105D-02
 Coeff-Com: -0.859D-03-0.204D-02-0.291D-03 0.366D-02 0.675D-02-0.101D-01
 Coeff-Com: -0.417D-01 0.419D-02 0.153D+00-0.189D-01-0.145D+00-0.114D+00
 Coeff-Com:  0.269D+00 0.896D+00
 Coeff:      0.111D-04 0.249D-04 0.847D-05-0.125D-03 0.356D-03 0.105D-02
 Coeff:     -0.859D-03-0.204D-02-0.291D-03 0.366D-02 0.675D-02-0.101D-01
 Coeff:     -0.417D-01 0.419D-02 0.153D+00-0.189D-01-0.145D+00-0.114D+00
 Coeff:      0.269D+00 0.896D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.16D-08 MaxDP=6.45D-06 DE=-1.24D-10 OVMax= 1.82D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.57D-09    CP:  1.00D+00  3.00D+00  2.80D+00  1.87D+00  1.78D+00
                    CP:  1.58D+00
 E= -2902.32282520421     Delta-E=        0.000000000132 Rises=F Damp=F
 DIIS: error= 1.58D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2902.32282520435     IErMin=20 ErrMin= 1.58D-08
 ErrMax= 1.58D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-13 BMatP= 7.07D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.738D-05-0.302D-04 0.537D-04-0.269D-05-0.329D-03 0.364D-04
 Coeff-Com:  0.757D-03 0.148D-03-0.119D-02-0.237D-02 0.438D-02 0.142D-01
 Coeff-Com: -0.137D-01-0.527D-01 0.484D-01 0.384D-01-0.339D-01-0.128D+00
 Coeff-Com: -0.627D-01 0.119D+01
 Coeff:     -0.738D-05-0.302D-04 0.537D-04-0.269D-05-0.329D-03 0.364D-04
 Coeff:      0.757D-03 0.148D-03-0.119D-02-0.237D-02 0.438D-02 0.142D-01
 Coeff:     -0.137D-01-0.527D-01 0.484D-01 0.384D-01-0.339D-01-0.128D+00
 Coeff:     -0.627D-01 0.119D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=7.25D-09 MaxDP=1.61D-06 DE= 1.32D-10 OVMax= 3.51D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  3.07D-09    CP:  1.00D+00  3.00D+00  2.76D+00  1.88D+00  1.85D+00
                    CP:  1.75D+00  1.23D+00
 E= -2902.32282520429     Delta-E=       -0.000000000076 Rises=F Damp=F
 DIIS: error= 1.34D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2902.32282520435     IErMin=20 ErrMin= 1.34D-08
 ErrMax= 1.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 1.61D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.485D-05-0.953D-05-0.469D-04-0.501D-04 0.136D-03 0.126D-03
 Coeff-Com:  0.785D-04-0.467D-03-0.945D-03 0.141D-02 0.647D-02 0.854D-03
 Coeff-Com: -0.272D-01 0.419D-03 0.285D-01 0.249D-01-0.571D-01-0.200D+00
 Coeff-Com:  0.689D-01 0.115D+01
 Coeff:     -0.485D-05-0.953D-05-0.469D-04-0.501D-04 0.136D-03 0.126D-03
 Coeff:      0.785D-04-0.467D-03-0.945D-03 0.141D-02 0.647D-02 0.854D-03
 Coeff:     -0.272D-01 0.419D-03 0.285D-01 0.249D-01-0.571D-01-0.200D+00
 Coeff:      0.689D-01 0.115D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.46D-09 MaxDP=3.08D-07 DE=-7.64D-11 OVMax= 3.43D-07

 Error on total polarization charges =  0.01465
 SCF Done:  E(UBHandHLYP) =  -2902.32282520     A.U. after   28 cycles
            NFock= 28  Conv=0.25D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.892803082743D+03 PE=-1.123299010084D+04 EE= 3.252896793491D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Feb 24 14:04:03 2022, MaxMem=  1073741824 cpu:      7025.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   482
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    482 NOA=    85 NOB=    84 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.12296007D+03


 **** Warning!!: The largest beta MO coefficient is  0.12026504D+03

 Leave Link  801 at Thu Feb 24 14:04:03 2022, MaxMem=  1073741824 cpu:         0.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Thu Feb 24 14:04:05 2022, MaxMem=  1073741824 cpu:         3.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Feb 24 14:04:06 2022, MaxMem=  1073741824 cpu:         0.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     244
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Feb 24 14:40:25 2022, MaxMem=  1073741824 cpu:      8713.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740496 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.72D-14 1.00D-09 XBig12= 1.54D+02 2.36D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.72D-14 1.00D-09 XBig12= 1.14D+01 9.07D-01.
    108 vectors produced by pass  2 Test12= 6.72D-14 1.00D-09 XBig12= 3.02D-01 1.09D-01.
    108 vectors produced by pass  3 Test12= 6.72D-14 1.00D-09 XBig12= 3.97D-03 5.59D-03.
    108 vectors produced by pass  4 Test12= 6.72D-14 1.00D-09 XBig12= 4.48D-05 7.27D-04.
    108 vectors produced by pass  5 Test12= 6.72D-14 1.00D-09 XBig12= 3.56D-07 4.86D-05.
    108 vectors produced by pass  6 Test12= 6.72D-14 1.00D-09 XBig12= 2.60D-09 3.16D-06.
     42 vectors produced by pass  7 Test12= 6.72D-14 1.00D-09 XBig12= 1.91D-11 2.77D-07.
      3 vectors produced by pass  8 Test12= 6.72D-14 1.00D-09 XBig12= 1.50D-13 2.74D-08.
      3 vectors produced by pass  9 Test12= 6.72D-14 1.00D-09 XBig12= 4.16D-15 3.16D-09.
      1 vectors produced by pass 10 Test12= 6.72D-14 1.00D-09 XBig12= 4.79D-16 1.40D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   805 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      204.60 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Feb 24 17:15:12 2022, MaxMem=  1073741824 cpu:     37141.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.42540-102.73089 -39.82748 -34.89089 -34.88892
 Alpha  occ. eigenvalues --  -34.85343 -19.80071 -19.80063 -19.75902 -19.75835
 Alpha  occ. eigenvalues --  -14.88265 -14.88205 -10.79528 -10.79499 -10.68149
 Alpha  occ. eigenvalues --  -10.68068 -10.63992 -10.63912 -10.62159 -10.62094
 Alpha  occ. eigenvalues --  -10.60706 -10.60367  -9.80777  -7.45719  -7.45578
 Alpha  occ. eigenvalues --   -7.45573  -4.81025  -3.25848  -3.25493  -3.18433
 Alpha  occ. eigenvalues --   -1.31860  -1.31779  -1.22815  -1.22603  -1.10730
 Alpha  occ. eigenvalues --   -1.10469  -0.92386  -0.92105  -0.89778  -0.89635
 Alpha  occ. eigenvalues --   -0.84380  -0.79016  -0.78620  -0.75126  -0.74987
 Alpha  occ. eigenvalues --   -0.71362  -0.70870  -0.66723  -0.65874  -0.65630
 Alpha  occ. eigenvalues --   -0.64648  -0.63938  -0.63402  -0.59246  -0.58844
 Alpha  occ. eigenvalues --   -0.58159  -0.57505  -0.56703  -0.56306  -0.55667
 Alpha  occ. eigenvalues --   -0.54814  -0.54605  -0.53627  -0.52758  -0.52149
 Alpha  occ. eigenvalues --   -0.51258  -0.49535  -0.48985  -0.47878  -0.47229
 Alpha  occ. eigenvalues --   -0.46038  -0.45200  -0.44872  -0.44109  -0.43613
 Alpha  occ. eigenvalues --   -0.43250  -0.42964  -0.42436  -0.41805  -0.40697
 Alpha  occ. eigenvalues --   -0.40451  -0.36565  -0.33929  -0.32759  -0.32688
 Alpha virt. eigenvalues --   -0.00678   0.00342   0.00578   0.01631   0.01814
 Alpha virt. eigenvalues --    0.02206   0.02897   0.03024   0.03666   0.04381
 Alpha virt. eigenvalues --    0.04971   0.05061   0.05588   0.05745   0.06264
 Alpha virt. eigenvalues --    0.06661   0.07073   0.07969   0.08345   0.08678
 Alpha virt. eigenvalues --    0.08819   0.09418   0.09723   0.09980   0.10672
 Alpha virt. eigenvalues --    0.10897   0.11465   0.11712   0.12158   0.12421
 Alpha virt. eigenvalues --    0.12877   0.12917   0.13087   0.13320   0.13802
 Alpha virt. eigenvalues --    0.13996   0.14664   0.14957   0.15171   0.15627
 Alpha virt. eigenvalues --    0.15952   0.15965   0.16150   0.16634   0.16960
 Alpha virt. eigenvalues --    0.17131   0.17647   0.17855   0.17932   0.18333
 Alpha virt. eigenvalues --    0.18466   0.18709   0.18979   0.19152   0.19509
 Alpha virt. eigenvalues --    0.19728   0.19840   0.20434   0.20698   0.20912
 Alpha virt. eigenvalues --    0.21231   0.21676   0.22191   0.22409   0.22551
 Alpha virt. eigenvalues --    0.22644   0.22836   0.23113   0.23893   0.24511
 Alpha virt. eigenvalues --    0.25331   0.25357   0.26081   0.26194   0.26828
 Alpha virt. eigenvalues --    0.27388   0.28383   0.28627   0.29088   0.29349
 Alpha virt. eigenvalues --    0.29928   0.30354   0.30543   0.31023   0.31899
 Alpha virt. eigenvalues --    0.32151   0.32406   0.32685   0.33560   0.33855
 Alpha virt. eigenvalues --    0.34004   0.34239   0.34637   0.34773   0.35212
 Alpha virt. eigenvalues --    0.35731   0.36178   0.36429   0.37186   0.37799
 Alpha virt. eigenvalues --    0.38280   0.38842   0.39746   0.40406   0.40531
 Alpha virt. eigenvalues --    0.40692   0.40769   0.42147   0.42667   0.43054
 Alpha virt. eigenvalues --    0.43157   0.43990   0.44500   0.44711   0.44954
 Alpha virt. eigenvalues --    0.46227   0.46508   0.47175   0.47477   0.48136
 Alpha virt. eigenvalues --    0.48453   0.49318   0.50188   0.50668   0.51605
 Alpha virt. eigenvalues --    0.52514   0.54187   0.54986   0.56118   0.56977
 Alpha virt. eigenvalues --    0.58061   0.60020   0.61019   0.62384   0.64280
 Alpha virt. eigenvalues --    0.66521   0.71722   0.72887   0.75568   0.76253
 Alpha virt. eigenvalues --    0.76645   0.77944   0.78695   0.79336   0.79981
 Alpha virt. eigenvalues --    0.80915   0.81553   0.82181   0.83212   0.83630
 Alpha virt. eigenvalues --    0.84446   0.84993   0.86009   0.86393   0.87042
 Alpha virt. eigenvalues --    0.87247   0.88379   0.88934   0.90014   0.90597
 Alpha virt. eigenvalues --    0.91076   0.92507   0.93634   0.96636   0.97017
 Alpha virt. eigenvalues --    0.98281   0.99144   1.00341   1.01373   1.02391
 Alpha virt. eigenvalues --    1.03985   1.05189   1.05984   1.08054   1.09499
 Alpha virt. eigenvalues --    1.09648   1.10079   1.11080   1.12332   1.12838
 Alpha virt. eigenvalues --    1.13058   1.13908   1.14626   1.15347   1.16399
 Alpha virt. eigenvalues --    1.17674   1.19349   1.19921   1.21410   1.21566
 Alpha virt. eigenvalues --    1.23047   1.23738   1.24110   1.24439   1.25688
 Alpha virt. eigenvalues --    1.26688   1.27149   1.27845   1.28301   1.30569
 Alpha virt. eigenvalues --    1.30796   1.32358   1.33314   1.34999   1.36189
 Alpha virt. eigenvalues --    1.37105   1.38811   1.39772   1.40931   1.42046
 Alpha virt. eigenvalues --    1.43974   1.44912   1.46027   1.46255   1.48125
 Alpha virt. eigenvalues --    1.49543   1.51151   1.51329   1.52889   1.54235
 Alpha virt. eigenvalues --    1.55781   1.56624   1.57922   1.59689   1.60792
 Alpha virt. eigenvalues --    1.63167   1.63901   1.65484   1.67554   1.69518
 Alpha virt. eigenvalues --    1.71485   1.72280   1.73651   1.75036   1.76278
 Alpha virt. eigenvalues --    1.78407   1.79480   1.81006   1.81899   1.83161
 Alpha virt. eigenvalues --    1.84537   1.86679   1.88423   1.89383   1.90792
 Alpha virt. eigenvalues --    1.90890   1.92004   1.92780   1.93457   1.94611
 Alpha virt. eigenvalues --    1.95722   1.97110   1.97988   1.98887   1.99927
 Alpha virt. eigenvalues --    2.02301   2.03278   2.04092   2.04198   2.07285
 Alpha virt. eigenvalues --    2.08101   2.10581   2.11525   2.13847   2.14529
 Alpha virt. eigenvalues --    2.14968   2.16126   2.17520   2.19154   2.19519
 Alpha virt. eigenvalues --    2.20259   2.20923   2.24715   2.25985   2.26487
 Alpha virt. eigenvalues --    2.27504   2.31195   2.31847   2.32289   2.34411
 Alpha virt. eigenvalues --    2.35087   2.36076   2.37537   2.38648   2.41072
 Alpha virt. eigenvalues --    2.42347   2.43409   2.43914   2.45569   2.46518
 Alpha virt. eigenvalues --    2.48034   2.48141   2.49982   2.50284   2.50973
 Alpha virt. eigenvalues --    2.51951   2.53106   2.53762   2.53962   2.55568
 Alpha virt. eigenvalues --    2.56006   2.57211   2.57952   2.58600   2.59204
 Alpha virt. eigenvalues --    2.60388   2.61666   2.63209   2.64346   2.66140
 Alpha virt. eigenvalues --    2.67566   2.68108   2.69363   2.69868   2.70894
 Alpha virt. eigenvalues --    2.71568   2.72617   2.73045   2.73569   2.74438
 Alpha virt. eigenvalues --    2.75314   2.76381   2.77736   2.78808   2.80757
 Alpha virt. eigenvalues --    2.82566   2.82673   2.84564   2.86070   2.87404
 Alpha virt. eigenvalues --    2.88652   2.90501   2.90560   2.92089   2.92999
 Alpha virt. eigenvalues --    2.93102   2.94893   2.96148   2.97772   2.99252
 Alpha virt. eigenvalues --    3.01319   3.01857   3.03155   3.04018   3.05294
 Alpha virt. eigenvalues --    3.05905   3.08520   3.09875   3.11068   3.13252
 Alpha virt. eigenvalues --    3.14810   3.14886   3.18380   3.19778   3.23106
 Alpha virt. eigenvalues --    3.23350   3.35067   3.38622   3.44377   3.45893
 Alpha virt. eigenvalues --    3.47729   3.48534   3.49087   3.50113   3.55368
 Alpha virt. eigenvalues --    3.56027   3.61855   3.64158   3.66997   3.67776
 Alpha virt. eigenvalues --    3.68569   3.68753   3.69826   3.71158   3.72945
 Alpha virt. eigenvalues --    3.75005   3.98377   4.17402   4.29843   4.54214
 Alpha virt. eigenvalues --    4.55716   4.59994   4.62260   4.63137   4.63577
 Alpha virt. eigenvalues --    4.66895   4.68552   4.71055   4.79229   4.84934
 Alpha virt. eigenvalues --    4.91173   4.92663   4.96252   4.96606   5.10315
 Alpha virt. eigenvalues --    5.11120  41.55497
  Beta  occ. eigenvalues -- -325.42498-102.73091 -39.79804 -34.85479 -34.85391
  Beta  occ. eigenvalues --  -34.84569 -19.80069 -19.80060 -19.75750 -19.75676
  Beta  occ. eigenvalues --  -14.88050 -14.87999 -10.79531 -10.79501 -10.68153
  Beta  occ. eigenvalues --  -10.68072 -10.64001 -10.63920 -10.62159 -10.62094
  Beta  occ. eigenvalues --  -10.60702 -10.60366  -9.80779  -7.45724  -7.45581
  Beta  occ. eigenvalues --   -7.45575  -4.74325  -3.16383  -3.15388  -3.15327
  Beta  occ. eigenvalues --   -1.31763  -1.31678  -1.22598  -1.22367  -1.10443
  Beta  occ. eigenvalues --   -1.10160  -0.92279  -0.91974  -0.89755  -0.89612
  Beta  occ. eigenvalues --   -0.84383  -0.78913  -0.78442  -0.75020  -0.74763
  Beta  occ. eigenvalues --   -0.71328  -0.70772  -0.65681  -0.65490  -0.64937
  Beta  occ. eigenvalues --   -0.64541  -0.63396  -0.60460  -0.58671  -0.57910
  Beta  occ. eigenvalues --   -0.56793  -0.56484  -0.56125  -0.54479  -0.53776
  Beta  occ. eigenvalues --   -0.52952  -0.52157  -0.51603  -0.51062  -0.50438
  Beta  occ. eigenvalues --   -0.49009  -0.48934  -0.47805  -0.47220  -0.46035
  Beta  occ. eigenvalues --   -0.45372  -0.44733  -0.44309  -0.43600  -0.43313
  Beta  occ. eigenvalues --   -0.42952  -0.42701  -0.41710  -0.40977  -0.39763
  Beta  occ. eigenvalues --   -0.38845  -0.33549  -0.32733  -0.32655
  Beta virt. eigenvalues --   -0.03859  -0.00655   0.00361   0.00597   0.01653
  Beta virt. eigenvalues --    0.01891   0.02225   0.02915   0.03057   0.03688
  Beta virt. eigenvalues --    0.04401   0.04984   0.05070   0.05591   0.05751
  Beta virt. eigenvalues --    0.06280   0.06666   0.07105   0.07982   0.08356
  Beta virt. eigenvalues --    0.08690   0.08827   0.09461   0.09729   0.09992
  Beta virt. eigenvalues --    0.10725   0.10919   0.11502   0.11726   0.12178
  Beta virt. eigenvalues --    0.12480   0.12890   0.12933   0.13100   0.13334
  Beta virt. eigenvalues --    0.13821   0.14019   0.14674   0.14962   0.15228
  Beta virt. eigenvalues --    0.15636   0.15968   0.16018   0.16182   0.16647
  Beta virt. eigenvalues --    0.17019   0.17153   0.17667   0.17870   0.17948
  Beta virt. eigenvalues --    0.18363   0.18567   0.18721   0.18992   0.19170
  Beta virt. eigenvalues --    0.19549   0.19741   0.19865   0.20446   0.20757
  Beta virt. eigenvalues --    0.20935   0.21239   0.21705   0.22233   0.22443
  Beta virt. eigenvalues --    0.22575   0.22696   0.22896   0.23145   0.23910
  Beta virt. eigenvalues --    0.24538   0.25370   0.25410   0.26138   0.26215
  Beta virt. eigenvalues --    0.26846   0.27420   0.28428   0.28733   0.29153
  Beta virt. eigenvalues --    0.29391   0.29977   0.30386   0.30571   0.31077
  Beta virt. eigenvalues --    0.31926   0.32197   0.32440   0.32701   0.33595
  Beta virt. eigenvalues --    0.33883   0.34049   0.34271   0.34676   0.34839
  Beta virt. eigenvalues --    0.35257   0.35760   0.36201   0.36456   0.37221
  Beta virt. eigenvalues --    0.37829   0.38355   0.38862   0.39778   0.40442
  Beta virt. eigenvalues --    0.40579   0.40747   0.40800   0.42213   0.42728
  Beta virt. eigenvalues --    0.43094   0.43202   0.44050   0.44542   0.44781
  Beta virt. eigenvalues --    0.44996   0.46265   0.46571   0.47199   0.47593
  Beta virt. eigenvalues --    0.48201   0.48484   0.49376   0.50252   0.50784
  Beta virt. eigenvalues --    0.51649   0.52636   0.54274   0.55061   0.56222
  Beta virt. eigenvalues --    0.57035   0.58188   0.60223   0.61192   0.62562
  Beta virt. eigenvalues --    0.64534   0.66635   0.72064   0.72991   0.75634
  Beta virt. eigenvalues --    0.76311   0.76695   0.77997   0.78743   0.79345
  Beta virt. eigenvalues --    0.79996   0.80939   0.81573   0.82227   0.83234
  Beta virt. eigenvalues --    0.83706   0.84461   0.85027   0.86075   0.86406
  Beta virt. eigenvalues --    0.87085   0.87283   0.88472   0.89029   0.90047
  Beta virt. eigenvalues --    0.90635   0.91132   0.92573   0.93765   0.96743
  Beta virt. eigenvalues --    0.97109   0.98375   0.99201   1.00449   1.01408
  Beta virt. eigenvalues --    1.02480   1.04050   1.05211   1.06045   1.08118
  Beta virt. eigenvalues --    1.09546   1.09757   1.10166   1.11108   1.12431
  Beta virt. eigenvalues --    1.13015   1.13213   1.13933   1.14740   1.15384
  Beta virt. eigenvalues --    1.16441   1.17726   1.19419   1.19962   1.21529
  Beta virt. eigenvalues --    1.21587   1.23097   1.23795   1.24166   1.24594
  Beta virt. eigenvalues --    1.25784   1.26735   1.27308   1.27896   1.28362
  Beta virt. eigenvalues --    1.30614   1.31065   1.32450   1.33479   1.35168
  Beta virt. eigenvalues --    1.36264   1.37195   1.38903   1.39825   1.41018
  Beta virt. eigenvalues --    1.42125   1.44147   1.44998   1.46150   1.46342
  Beta virt. eigenvalues --    1.48161   1.49688   1.51231   1.51442   1.52987
  Beta virt. eigenvalues --    1.54374   1.55898   1.56706   1.58070   1.59762
  Beta virt. eigenvalues --    1.60851   1.63268   1.63990   1.65632   1.67583
  Beta virt. eigenvalues --    1.69594   1.71525   1.72345   1.74003   1.75353
  Beta virt. eigenvalues --    1.76702   1.78634   1.79614   1.81095   1.82079
  Beta virt. eigenvalues --    1.83300   1.84615   1.86786   1.88532   1.89510
  Beta virt. eigenvalues --    1.90879   1.90980   1.92126   1.92849   1.93522
  Beta virt. eigenvalues --    1.94686   1.95783   1.97187   1.98049   1.98971
  Beta virt. eigenvalues --    2.00090   2.02441   2.03387   2.04243   2.04355
  Beta virt. eigenvalues --    2.07405   2.08199   2.10716   2.11597   2.13965
  Beta virt. eigenvalues --    2.14568   2.15004   2.16191   2.17603   2.19197
  Beta virt. eigenvalues --    2.19575   2.20364   2.21076   2.24756   2.26058
  Beta virt. eigenvalues --    2.26615   2.27564   2.31242   2.32058   2.32551
  Beta virt. eigenvalues --    2.34588   2.35312   2.36211   2.37809   2.38740
  Beta virt. eigenvalues --    2.41231   2.42575   2.43699   2.44247   2.45854
  Beta virt. eigenvalues --    2.46862   2.48196   2.48506   2.50314   2.50685
  Beta virt. eigenvalues --    2.51128   2.52176   2.53261   2.54033   2.54205
  Beta virt. eigenvalues --    2.55705   2.56186   2.57519   2.58065   2.58717
  Beta virt. eigenvalues --    2.59328   2.60481   2.61954   2.63344   2.64451
  Beta virt. eigenvalues --    2.66213   2.67618   2.68172   2.69932   2.70687
  Beta virt. eigenvalues --    2.71440   2.71920   2.72997   2.73205   2.74552
  Beta virt. eigenvalues --    2.74776   2.75595   2.76599   2.78307   2.79001
  Beta virt. eigenvalues --    2.81174   2.82662   2.82746   2.84932   2.86138
  Beta virt. eigenvalues --    2.87656   2.88811   2.90592   2.90695   2.92654
  Beta virt. eigenvalues --    2.93188   2.93395   2.95253   2.96508   2.98447
  Beta virt. eigenvalues --    2.99457   3.01527   3.02157   3.03382   3.04563
  Beta virt. eigenvalues --    3.06661   3.06899   3.09081   3.10262   3.11379
  Beta virt. eigenvalues --    3.13499   3.14936   3.15053   3.18717   3.19909
  Beta virt. eigenvalues --    3.23168   3.23449   3.35178   3.38936   3.44386
  Beta virt. eigenvalues --    3.45905   3.47737   3.48547   3.49096   3.50143
  Beta virt. eigenvalues --    3.55382   3.56048   3.61895   3.64178   3.67025
  Beta virt. eigenvalues --    3.67806   3.68590   3.68781   3.69850   3.71177
  Beta virt. eigenvalues --    3.72997   3.75074   3.98867   4.19147   4.31376
  Beta virt. eigenvalues --    4.54324   4.55853   4.60021   4.62280   4.63168
  Beta virt. eigenvalues --    4.63621   4.66946   4.68584   4.71147   4.79260
  Beta virt. eigenvalues --    4.84983   4.91222   4.92730   4.96309   4.96667
  Beta virt. eigenvalues --    5.10387   5.11200  41.57435
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.611782   0.226823   0.025495   0.409464   0.335834  -0.220487
     2  C    0.226823   5.483644  -0.113533  -0.064604   0.004559  -0.049680
     3  C    0.025495  -0.113533   5.989606  -0.053189   0.008279  -0.228634
     4  H    0.409464  -0.064604  -0.053189   0.556030  -0.042622   0.016385
     5  H    0.335834   0.004559   0.008279  -0.042622   0.510072  -0.004355
     6  C   -0.220487  -0.049680  -0.228634   0.016385  -0.004355   7.445127
     7  H   -0.021058   0.015808   0.424910  -0.004276   0.001123  -0.078740
     8  H   -0.009731  -0.027882   0.384709   0.016760  -0.013001  -0.055857
     9  N   -0.101993   0.000564  -0.075123   0.006450   0.017216  -0.268933
    10  H   -0.035612   0.387231  -0.000555   0.023541  -0.013732   0.023401
    11  H    0.038686   0.342868   0.003151  -0.019519  -0.003585  -0.016559
    12  H    0.039962  -0.051000  -0.014552  -0.005702   0.004669  -0.117251
    13  C    0.166160  -0.053713  -0.101084  -0.018327   0.011828  -1.001638
    14  H    0.012480   0.020272  -0.046354  -0.000803  -0.001732   0.559073
    15  O    0.001776  -0.006558   0.017066  -0.010561   0.001084  -0.121135
    16  O   -0.012716   0.004083   0.004720   0.005947  -0.001702  -0.062996
    17  H   -0.011502   0.004516   0.024922   0.000405   0.000564   0.010322
    18  C   -0.008654   0.014435  -0.007901  -0.000208   0.000916   0.017788
    19  C   -0.002362  -0.028363  -0.000256  -0.004228   0.001338  -0.009298
    20  C   -0.006270   0.007072   0.001359   0.001571  -0.000602   0.014541
    21  H    0.000113  -0.001706   0.000020  -0.000121   0.000046  -0.000945
    22  H   -0.000127   0.000726   0.000057   0.000059  -0.000020   0.000285
    23  C    0.006098  -0.040600   0.009641  -0.006607   0.001976  -0.077534
    24  H   -0.000003   0.000404  -0.000030   0.000056  -0.000014   0.000372
    25  H    0.000348  -0.002159  -0.000179  -0.000195   0.000074  -0.001060
    26  C   -0.007811   0.011064   0.005862   0.001241  -0.000804   0.024352
    27  N   -0.011748   0.048583  -0.009813   0.006203  -0.002247   0.069777
    28  H   -0.002448   0.000297  -0.000117   0.000700   0.000192   0.001761
    29  H   -0.004762   0.003613   0.000226   0.000085   0.000111   0.004400
    30  H    0.000341  -0.003840   0.000220  -0.000256   0.000093  -0.003518
    31  H    0.000739   0.010657  -0.006371   0.001708  -0.000435   0.029664
    32  O   -0.002744  -0.000341  -0.000154   0.000325  -0.000181   0.010231
    33  O   -0.000111  -0.000137   0.000060   0.000004  -0.000007  -0.000155
    34  H   -0.000113   0.000204   0.000069   0.000003   0.000000   0.000463
    35  Cu  -0.042635  -0.133931   0.040001   0.000158  -0.005049   0.323695
    36  Cl  -0.064704   0.031132   0.023377   0.006724  -0.000212  -0.045073
               7          8          9         10         11         12
     1  C   -0.021058  -0.009731  -0.101993  -0.035612   0.038686   0.039962
     2  C    0.015808  -0.027882   0.000564   0.387231   0.342868  -0.051000
     3  C    0.424910   0.384709  -0.075123  -0.000555   0.003151  -0.014552
     4  H   -0.004276   0.016760   0.006450   0.023541  -0.019519  -0.005702
     5  H    0.001123  -0.013001   0.017216  -0.013732  -0.003585   0.004669
     6  C   -0.078740  -0.055857  -0.268933   0.023401  -0.016559  -0.117251
     7  H    0.527846  -0.041121   0.003527   0.003193  -0.004102  -0.001527
     8  H   -0.041121   0.537107   0.011592   0.007410   0.003839   0.002561
     9  N    0.003527   0.011592   7.445860  -0.043919  -0.022972   0.337972
    10  H    0.003193   0.007410  -0.043919   0.556367  -0.053041  -0.017989
    11  H   -0.004102   0.003839  -0.022972  -0.053041   0.581667   0.006506
    12  H   -0.001527   0.002561   0.337972  -0.017989   0.006506   0.377984
    13  C   -0.035405   0.016505   0.209091  -0.020197   0.012324   0.031224
    14  H    0.011260  -0.023002  -0.088802   0.003209   0.001164  -0.022131
    15  O    0.004812  -0.001972   0.025992  -0.001848  -0.001375   0.003279
    16  O    0.004574  -0.000489   0.002643   0.001057  -0.001472  -0.001297
    17  H   -0.000866   0.000978   0.008621   0.000301  -0.000217   0.001928
    18  C    0.000044  -0.000212   0.000197  -0.000542   0.003225  -0.005092
    19  C   -0.000097   0.000029   0.031168  -0.004505   0.009141   0.011421
    20  C    0.000143  -0.000031  -0.028162   0.001155  -0.010612  -0.005902
    21  H   -0.000002  -0.000011   0.002105  -0.000229   0.000622   0.000278
    22  H   -0.000001   0.000013  -0.000644   0.000071  -0.000194  -0.000219
    23  C   -0.000332   0.000407   0.113921  -0.004969   0.021737   0.039183
    24  H    0.000001   0.000002  -0.000925   0.000050  -0.000577  -0.000074
    25  H   -0.000002  -0.000019   0.004175  -0.000055   0.001135   0.000071
    26  C    0.000412  -0.000031  -0.093361  -0.000389  -0.005566  -0.006793
    27  N   -0.000275   0.000425  -0.002377   0.004536  -0.008003  -0.016314
    28  H    0.000236  -0.000392  -0.003486   0.001383  -0.016819   0.001189
    29  H    0.000052   0.000111  -0.006450   0.000561  -0.004379  -0.000919
    30  H   -0.000004   0.000035   0.005927  -0.000259   0.001345   0.004084
    31  H    0.000089  -0.000507  -0.016988   0.002995   0.000740  -0.021984
    32  O   -0.000085   0.000153   0.006179  -0.000137   0.001648  -0.000690
    33  O    0.000001   0.000003   0.000001  -0.000024   0.000218   0.000088
    34  H    0.000003  -0.000001  -0.000407  -0.000003   0.000176  -0.000277
    35  Cu   0.017083   0.004396  -0.198448   0.009023  -0.012483  -0.002007
    36  Cl  -0.001919  -0.000124   0.019629   0.002818  -0.002300   0.000492
              13         14         15         16         17         18
     1  C    0.166160   0.012480   0.001776  -0.012716  -0.011502  -0.008654
     2  C   -0.053713   0.020272  -0.006558   0.004083   0.004516   0.014435
     3  C   -0.101084  -0.046354   0.017066   0.004720   0.024922  -0.007901
     4  H   -0.018327  -0.000803  -0.010561   0.005947   0.000405  -0.000208
     5  H    0.011828  -0.001732   0.001084  -0.001702   0.000564   0.000916
     6  C   -1.001638   0.559073  -0.121135  -0.062996   0.010322   0.017788
     7  H   -0.035405   0.011260   0.004812   0.004574  -0.000866   0.000044
     8  H    0.016505  -0.023002  -0.001972  -0.000489   0.000978  -0.000212
     9  N    0.209091  -0.088802   0.025992   0.002643   0.008621   0.000197
    10  H   -0.020197   0.003209  -0.001848   0.001057   0.000301  -0.000542
    11  H    0.012324   0.001164  -0.001375  -0.001472  -0.000217   0.003225
    12  H    0.031224  -0.022131   0.003279  -0.001297   0.001928  -0.005092
    13  C    6.261872  -0.176183   0.351701   0.318213  -0.046125  -0.029346
    14  H   -0.176183   0.506018   0.002223   0.002196  -0.011445  -0.000220
    15  O    0.351701   0.002223   8.089978  -0.067752   0.009483  -0.007593
    16  O    0.318213   0.002196  -0.067752   8.006414   0.228269  -0.000327
    17  H   -0.046125  -0.011445   0.009483   0.228269   0.341078  -0.000242
    18  C   -0.029346  -0.000220  -0.007593  -0.000327  -0.000242   6.125114
    19  C    0.004393  -0.001270   0.002204   0.000077   0.000107  -0.214392
    20  C   -0.005560   0.001590  -0.002673  -0.000077  -0.000092  -0.080137
    21  H    0.000310  -0.000024   0.000023   0.000001  -0.000001  -0.094312
    22  H   -0.000195  -0.000011   0.000011   0.000000   0.000003  -0.030404
    23  C    0.020069  -0.007210   0.010906   0.000054   0.000806  -0.615643
    24  H    0.000166   0.000028   0.000087  -0.000001   0.000001   0.041752
    25  H    0.000339   0.000036   0.000151   0.000004  -0.000002  -0.055256
    26  C   -0.041292   0.001261  -0.027479  -0.000179  -0.000469   0.321257
    27  N   -0.073782   0.001805   0.010206   0.000482  -0.000297   0.236917
    28  H    0.000510   0.000377   0.000530   0.000144   0.000000   0.373783
    29  H   -0.004270   0.000306   0.000010  -0.000010   0.000025   0.314825
    30  H   -0.002531  -0.000593  -0.001182  -0.000013   0.000009  -0.044437
    31  H   -0.003472   0.004939  -0.001174  -0.000094  -0.000217  -0.025035
    32  O   -0.032750  -0.000822  -0.000716  -0.000648  -0.000264   0.014321
    33  O    0.000543  -0.000027  -0.000543  -0.000030   0.000004  -0.000400
    34  H   -0.000276   0.000024  -0.000175  -0.000004   0.000007   0.005909
    35  Cu  -0.484950   0.022864   0.169561  -0.024614  -0.012838  -0.253039
    36  Cl   0.003553  -0.002355   0.000601   0.002945   0.000849  -0.042809
              19         20         21         22         23         24
     1  C   -0.002362  -0.006270   0.000113  -0.000127   0.006098  -0.000003
     2  C   -0.028363   0.007072  -0.001706   0.000726  -0.040600   0.000404
     3  C   -0.000256   0.001359   0.000020   0.000057   0.009641  -0.000030
     4  H   -0.004228   0.001571  -0.000121   0.000059  -0.006607   0.000056
     5  H    0.001338  -0.000602   0.000046  -0.000020   0.001976  -0.000014
     6  C   -0.009298   0.014541  -0.000945   0.000285  -0.077534   0.000372
     7  H   -0.000097   0.000143  -0.000002  -0.000001  -0.000332   0.000001
     8  H    0.000029  -0.000031  -0.000011   0.000013   0.000407   0.000002
     9  N    0.031168  -0.028162   0.002105  -0.000644   0.113921  -0.000925
    10  H   -0.004505   0.001155  -0.000229   0.000071  -0.004969   0.000050
    11  H    0.009141  -0.010612   0.000622  -0.000194   0.021737  -0.000577
    12  H    0.011421  -0.005902   0.000278  -0.000219   0.039183  -0.000074
    13  C    0.004393  -0.005560   0.000310  -0.000195   0.020069   0.000166
    14  H   -0.001270   0.001590  -0.000024  -0.000011  -0.007210   0.000028
    15  O    0.002204  -0.002673   0.000023   0.000011   0.010906   0.000087
    16  O    0.000077  -0.000077   0.000001   0.000000   0.000054  -0.000001
    17  H    0.000107  -0.000092  -0.000001   0.000003   0.000806   0.000001
    18  C   -0.214392  -0.080137  -0.094312  -0.030404  -0.615643   0.041752
    19  C    5.841061   0.105554   0.397728   0.408388   0.626292  -0.041409
    20  C    0.105554   5.938339   0.014284  -0.048428  -1.001450   0.377870
    21  H    0.397728   0.014284   0.555219  -0.037392  -0.037813  -0.013150
    22  H    0.408388  -0.048428  -0.037392   0.500017   0.035590  -0.001875
    23  C    0.626292  -1.001450  -0.037813   0.035590   9.324814  -0.076986
    24  H   -0.041409   0.377870  -0.013150  -0.001875  -0.076986   0.536651
    25  H   -0.046232   0.428721   0.020147  -0.013052  -0.011285  -0.048450
    26  C   -0.351860   0.464848  -0.015623   0.000486  -1.903518   0.047507
    27  N   -0.386747   0.073806   0.022923   0.005767  -0.544895   0.019141
    28  H   -0.063982   0.083209   0.016705  -0.010188  -0.141462   0.001119
    29  H    0.050539  -0.002829  -0.013911   0.003821   0.068880  -0.001200
    30  H    0.043217  -0.043107   0.012068  -0.000821   0.595698  -0.021539
    31  H   -0.045018   0.019604   0.002866   0.000053  -0.131201   0.001252
    32  O   -0.008669   0.004911   0.000220   0.000033  -0.206317  -0.002482
    33  O    0.007456   0.002342   0.000076   0.000182  -0.092477   0.003944
    34  H    0.012173  -0.012532  -0.000837   0.000848   0.062405  -0.003414
    35  Cu   0.093212  -0.057470   0.009499  -0.010581   0.353318   0.004461
    36  Cl  -0.019659   0.007639  -0.001076   0.001826  -0.043926   0.001308
              25         26         27         28         29         30
     1  C    0.000348  -0.007811  -0.011748  -0.002448  -0.004762   0.000341
     2  C   -0.002159   0.011064   0.048583   0.000297   0.003613  -0.003840
     3  C   -0.000179   0.005862  -0.009813  -0.000117   0.000226   0.000220
     4  H   -0.000195   0.001241   0.006203   0.000700   0.000085  -0.000256
     5  H    0.000074  -0.000804  -0.002247   0.000192   0.000111   0.000093
     6  C   -0.001060   0.024352   0.069777   0.001761   0.004400  -0.003518
     7  H   -0.000002   0.000412  -0.000275   0.000236   0.000052  -0.000004
     8  H   -0.000019  -0.000031   0.000425  -0.000392   0.000111   0.000035
     9  N    0.004175  -0.093361  -0.002377  -0.003486  -0.006450   0.005927
    10  H   -0.000055  -0.000389   0.004536   0.001383   0.000561  -0.000259
    11  H    0.001135  -0.005566  -0.008003  -0.016819  -0.004379   0.001345
    12  H    0.000071  -0.006793  -0.016314   0.001189  -0.000919   0.004084
    13  C    0.000339  -0.041292  -0.073782   0.000510  -0.004270  -0.002531
    14  H    0.000036   0.001261   0.001805   0.000377   0.000306  -0.000593
    15  O    0.000151  -0.027479   0.010206   0.000530   0.000010  -0.001182
    16  O    0.000004  -0.000179   0.000482   0.000144  -0.000010  -0.000013
    17  H   -0.000002  -0.000469  -0.000297   0.000000   0.000025   0.000009
    18  C   -0.055256   0.321257   0.236917   0.373783   0.314825  -0.044437
    19  C   -0.046232  -0.351860  -0.386747  -0.063982   0.050539   0.043217
    20  C    0.428721   0.464848   0.073806   0.083209  -0.002829  -0.043107
    21  H    0.020147  -0.015623   0.022923   0.016705  -0.013911   0.012068
    22  H   -0.013052   0.000486   0.005767  -0.010188   0.003821  -0.000821
    23  C   -0.011285  -1.903518  -0.544895  -0.141462   0.068880   0.595698
    24  H   -0.048450   0.047507   0.019141   0.001119  -0.001200  -0.021539
    25  H    0.563381  -0.082085   0.007673   0.011899  -0.001255   0.018291
    26  C   -0.082085   6.536309   0.248842   0.037072  -0.010423  -0.213718
    27  N    0.007673   0.248842   7.553221  -0.001168  -0.052337  -0.080416
    28  H    0.011899   0.037072  -0.001168   0.562205  -0.046740   0.001396
    29  H   -0.001255  -0.010423  -0.052337  -0.046740   0.549042   0.000936
    30  H    0.018291  -0.213718  -0.080416   0.001396   0.000936   0.507941
    31  H    0.001835   0.022339   0.359556   0.007263  -0.010758  -0.017441
    32  O    0.004801   0.412278   0.049306  -0.000016  -0.001572  -0.000199
    33  O   -0.003721   0.334969   0.006171  -0.000658   0.000015   0.000370
    34  H   -0.004365  -0.074608   0.006465  -0.001564   0.000461  -0.009992
    35  Cu   0.022598  -0.393058  -0.296252   0.032006   0.002263   0.023666
    36  Cl  -0.005599   0.003923   0.060906   0.001678  -0.004457  -0.003014
              31         32         33         34         35         36
     1  C    0.000739  -0.002744  -0.000111  -0.000113  -0.042635  -0.064704
     2  C    0.010657  -0.000341  -0.000137   0.000204  -0.133931   0.031132
     3  C   -0.006371  -0.000154   0.000060   0.000069   0.040001   0.023377
     4  H    0.001708   0.000325   0.000004   0.000003   0.000158   0.006724
     5  H   -0.000435  -0.000181  -0.000007   0.000000  -0.005049  -0.000212
     6  C    0.029664   0.010231  -0.000155   0.000463   0.323695  -0.045073
     7  H    0.000089  -0.000085   0.000001   0.000003   0.017083  -0.001919
     8  H   -0.000507   0.000153   0.000003  -0.000001   0.004396  -0.000124
     9  N   -0.016988   0.006179   0.000001  -0.000407  -0.198448   0.019629
    10  H    0.002995  -0.000137  -0.000024  -0.000003   0.009023   0.002818
    11  H    0.000740   0.001648   0.000218   0.000176  -0.012483  -0.002300
    12  H   -0.021984  -0.000690   0.000088  -0.000277  -0.002007   0.000492
    13  C   -0.003472  -0.032750   0.000543  -0.000276  -0.484950   0.003553
    14  H    0.004939  -0.000822  -0.000027   0.000024   0.022864  -0.002355
    15  O   -0.001174  -0.000716  -0.000543  -0.000175   0.169561   0.000601
    16  O   -0.000094  -0.000648  -0.000030  -0.000004  -0.024614   0.002945
    17  H   -0.000217  -0.000264   0.000004   0.000007  -0.012838   0.000849
    18  C   -0.025035   0.014321  -0.000400   0.005909  -0.253039  -0.042809
    19  C   -0.045018  -0.008669   0.007456   0.012173   0.093212  -0.019659
    20  C    0.019604   0.004911   0.002342  -0.012532  -0.057470   0.007639
    21  H    0.002866   0.000220   0.000076  -0.000837   0.009499  -0.001076
    22  H    0.000053   0.000033   0.000182   0.000848  -0.010581   0.001826
    23  C   -0.131201  -0.206317  -0.092477   0.062405   0.353318  -0.043926
    24  H    0.001252  -0.002482   0.003944  -0.003414   0.004461   0.001308
    25  H    0.001835   0.004801  -0.003721  -0.004365   0.022598  -0.005599
    26  C    0.022339   0.412278   0.334969  -0.074608  -0.393058   0.003923
    27  N    0.359556   0.049306   0.006171   0.006465  -0.296252   0.060906
    28  H    0.007263  -0.000016  -0.000658  -0.001564   0.032006   0.001678
    29  H   -0.010758  -0.001572   0.000015   0.000461   0.002263  -0.004457
    30  H   -0.017441  -0.000199   0.000370  -0.009992   0.023666  -0.003014
    31  H    0.371831   0.003596  -0.000763   0.002354  -0.004702   0.001931
    32  O    0.003596   8.089474  -0.060271   0.007557   0.175381  -0.002206
    33  O   -0.000763  -0.060271   7.995735   0.226763  -0.026667   0.002732
    34  H    0.002354   0.007557   0.226763   0.341771  -0.013885   0.000661
    35  Cu  -0.004702   0.175381  -0.026667  -0.013885  29.698479  -0.006871
    36  Cl   0.001931  -0.002206   0.002732   0.000661  -0.006871  17.738418
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.005034   0.003081   0.000617  -0.000471  -0.000092   0.000148
     2  C    0.003081  -0.005872  -0.002750   0.000098   0.000135   0.011630
     3  C    0.000617  -0.002750  -0.013502  -0.001066  -0.000224  -0.004396
     4  H   -0.000471   0.000098  -0.001066  -0.000695   0.000192  -0.000799
     5  H   -0.000092   0.000135  -0.000224   0.000192  -0.000315   0.000697
     6  C    0.000148   0.011630  -0.004396  -0.000799   0.000697  -0.010145
     7  H    0.000077   0.000114   0.001306   0.000055  -0.000041  -0.001299
     8  H   -0.000317  -0.000006  -0.000620  -0.000200   0.000090  -0.000853
     9  N    0.003078  -0.014986   0.010765   0.001596  -0.000233  -0.000696
    10  H   -0.000323   0.000850  -0.002129  -0.000211   0.000009   0.001844
    11  H    0.000702  -0.001587   0.002348  -0.000007  -0.000024  -0.001460
    12  H   -0.000134   0.000680  -0.000045   0.000078  -0.000021  -0.000216
    13  C    0.003647  -0.004496   0.016464   0.003203  -0.000441   0.028073
    14  H   -0.000391   0.001165  -0.000690  -0.000011   0.000006   0.001714
    15  O    0.001877  -0.003870   0.002538  -0.000265  -0.000035  -0.010377
    16  O    0.000504  -0.000680   0.000735  -0.000126   0.000007  -0.005773
    17  H   -0.000045   0.000077  -0.001568   0.000027   0.000002   0.002703
    18  C   -0.000286  -0.001262   0.000953  -0.000136   0.000026  -0.000468
    19  C    0.000023   0.001277   0.000262   0.000140  -0.000003   0.000275
    20  C    0.000020   0.000291  -0.000139   0.000045   0.000010   0.000452
    21  H    0.000007  -0.000004  -0.000010   0.000008  -0.000002   0.000043
    22  H    0.000004   0.000004   0.000024  -0.000012   0.000002  -0.000044
    23  C   -0.000206   0.001010   0.001355   0.000319  -0.000075   0.000719
    24  H    0.000000   0.000011  -0.000002   0.000001   0.000000  -0.000002
    25  H   -0.000016   0.000020   0.000013   0.000028  -0.000005   0.000093
    26  C    0.000283  -0.001791  -0.001159  -0.000469   0.000053  -0.003175
    27  N    0.001738  -0.005569   0.000528  -0.000625   0.000055  -0.004120
    28  H    0.000002  -0.000602  -0.000523   0.000059  -0.000026   0.000534
    29  H   -0.000145   0.000530   0.000181  -0.000016   0.000022  -0.000169
    30  H   -0.000077   0.000070   0.000029   0.000003  -0.000003  -0.000052
    31  H   -0.000103   0.000414  -0.000273   0.000006  -0.000002   0.000234
    32  O   -0.000116   0.000694   0.000046   0.000072   0.000020   0.001708
    33  O    0.000002   0.000024   0.000008   0.000005   0.000000   0.000096
    34  H    0.000005   0.000005   0.000004  -0.000001   0.000000  -0.000015
    35  Cu  -0.007486   0.016062  -0.011759  -0.000866   0.000011  -0.013583
    36  Cl   0.001175  -0.001904   0.001303  -0.000011   0.000028  -0.001048
               7          8          9         10         11         12
     1  C    0.000077  -0.000317   0.003078  -0.000323   0.000702  -0.000134
     2  C    0.000114  -0.000006  -0.014986   0.000850  -0.001587   0.000680
     3  C    0.001306  -0.000620   0.010765  -0.002129   0.002348  -0.000045
     4  H    0.000055  -0.000200   0.001596  -0.000211  -0.000007   0.000078
     5  H   -0.000041   0.000090  -0.000233   0.000009  -0.000024  -0.000021
     6  C   -0.001299  -0.000853  -0.000696   0.001844  -0.001460  -0.000216
     7  H    0.000286   0.000089   0.000031   0.000033   0.000070  -0.000038
     8  H    0.000089  -0.000243   0.000966  -0.000189   0.000073   0.000027
     9  N    0.000031   0.000966   0.120428  -0.000714  -0.003350  -0.000611
    10  H    0.000033  -0.000189  -0.000714   0.001933  -0.000354   0.000232
    11  H    0.000070   0.000073  -0.003350  -0.000354   0.002688  -0.000046
    12  H   -0.000038   0.000027  -0.000611   0.000232  -0.000046  -0.002914
    13  C   -0.000320   0.001984  -0.017642   0.001751  -0.001343  -0.000353
    14  H   -0.000087  -0.000075  -0.000918  -0.000018   0.000067  -0.000126
    15  O    0.000086   0.000075  -0.016899  -0.000116   0.000739   0.000261
    16  O    0.000099  -0.000005   0.000255  -0.000025   0.000063   0.000042
    17  H   -0.000004  -0.000044  -0.000110  -0.000016  -0.000030   0.000012
    18  C    0.000008   0.000015  -0.000431   0.000167  -0.000722   0.000561
    19  C    0.000005   0.000016  -0.002456   0.000316  -0.000666  -0.000161
    20  C   -0.000002   0.000001   0.001032  -0.000018  -0.000144  -0.000103
    21  H    0.000000   0.000001   0.000001   0.000000   0.000038  -0.000014
    22  H    0.000001  -0.000001  -0.000084   0.000006  -0.000034   0.000009
    23  C   -0.000018   0.000076  -0.007474   0.000354   0.000110  -0.000134
    24  H    0.000000   0.000000   0.000025  -0.000001  -0.000009   0.000001
    25  H   -0.000001   0.000002  -0.000120   0.000010  -0.000002  -0.000006
    26  C    0.000033  -0.000081   0.005797  -0.000359   0.000300   0.000359
    27  N    0.000065  -0.000084  -0.017632  -0.000887   0.001200   0.001230
    28  H   -0.000013  -0.000001   0.001823  -0.000184  -0.000023  -0.000008
    29  H    0.000005  -0.000004  -0.000353   0.000220  -0.000344   0.000000
    30  H   -0.000002   0.000001   0.000040   0.000025  -0.000023   0.000021
    31  H   -0.000006  -0.000008   0.001024  -0.000009   0.000074  -0.000239
    32  O    0.000032  -0.000006   0.002912   0.000004  -0.000461  -0.000026
    33  O    0.000001   0.000000  -0.000084   0.000001  -0.000015   0.000001
    34  H    0.000000   0.000000  -0.000040   0.000001   0.000000  -0.000005
    35  Cu  -0.000358  -0.000831   0.014612  -0.000198   0.003867  -0.001699
    36  Cl   0.000073   0.000041  -0.004178  -0.000078  -0.000011   0.000222
              13         14         15         16         17         18
     1  C    0.003647  -0.000391   0.001877   0.000504  -0.000045  -0.000286
     2  C   -0.004496   0.001165  -0.003870  -0.000680   0.000077  -0.001262
     3  C    0.016464  -0.000690   0.002538   0.000735  -0.001568   0.000953
     4  H    0.003203  -0.000011  -0.000265  -0.000126   0.000027  -0.000136
     5  H   -0.000441   0.000006  -0.000035   0.000007   0.000002   0.000026
     6  C    0.028073   0.001714  -0.010377  -0.005773   0.002703  -0.000468
     7  H   -0.000320  -0.000087   0.000086   0.000099  -0.000004   0.000008
     8  H    0.001984  -0.000075   0.000075  -0.000005  -0.000044   0.000015
     9  N   -0.017642  -0.000918  -0.016899   0.000255  -0.000110  -0.000431
    10  H    0.001751  -0.000018  -0.000116  -0.000025  -0.000016   0.000167
    11  H   -0.001343   0.000067   0.000739   0.000063  -0.000030  -0.000722
    12  H   -0.000353  -0.000126   0.000261   0.000042   0.000012   0.000561
    13  C   -0.064048   0.000318  -0.000323   0.003182  -0.000351   0.000141
    14  H    0.000318   0.000684  -0.000365  -0.000246   0.000255   0.000041
    15  O   -0.000323  -0.000365   0.075121   0.000634  -0.000340  -0.000455
    16  O    0.003182  -0.000246   0.000634   0.002124  -0.001114  -0.000015
    17  H   -0.000351   0.000255  -0.000340  -0.001114   0.001326   0.000020
    18  C    0.000141   0.000041  -0.000455  -0.000015   0.000020  -0.015394
    19  C   -0.001021   0.000018   0.000075   0.000005  -0.000001   0.013782
    20  C   -0.000400  -0.000018  -0.000639  -0.000003   0.000003  -0.004529
    21  H   -0.000049  -0.000002   0.000001   0.000000   0.000000   0.000686
    22  H    0.000014   0.000003   0.000021   0.000000   0.000000  -0.001955
    23  C   -0.005561  -0.000122   0.004712   0.000184  -0.000030   0.024969
    24  H    0.000011  -0.000001  -0.000020   0.000000   0.000000  -0.000612
    25  H   -0.000156  -0.000004   0.000025   0.000002   0.000000   0.001487
    26  C    0.007024   0.000157  -0.001999  -0.000156  -0.000011  -0.019185
    27  N    0.004776   0.000218   0.003345  -0.000107  -0.000059  -0.022942
    28  H    0.000255  -0.000020  -0.000404  -0.000009   0.000000  -0.001101
    29  H   -0.000112   0.000017  -0.000071  -0.000004   0.000004  -0.000158
    30  H    0.000063  -0.000018   0.000128   0.000003   0.000004   0.001319
    31  H    0.000221  -0.000001  -0.000026   0.000005   0.000001   0.000352
    32  O   -0.000516   0.000083  -0.008996  -0.000057   0.000035  -0.001144
    33  O   -0.000116   0.000001  -0.000075   0.000001   0.000000  -0.000029
    34  H   -0.000029   0.000003   0.000041   0.000001  -0.000001   0.000139
    35  Cu   0.035321  -0.001362  -0.013990  -0.000192   0.000527   0.020814
    36  Cl  -0.001094   0.000030   0.000176  -0.000011  -0.000048  -0.001622
              19         20         21         22         23         24
     1  C    0.000023   0.000020   0.000007   0.000004  -0.000206   0.000000
     2  C    0.001277   0.000291  -0.000004   0.000004   0.001010   0.000011
     3  C    0.000262  -0.000139  -0.000010   0.000024   0.001355  -0.000002
     4  H    0.000140   0.000045   0.000008  -0.000012   0.000319   0.000001
     5  H   -0.000003   0.000010  -0.000002   0.000002  -0.000075   0.000000
     6  C    0.000275   0.000452   0.000043  -0.000044   0.000719  -0.000002
     7  H    0.000005  -0.000002   0.000000   0.000001  -0.000018   0.000000
     8  H    0.000016   0.000001   0.000001  -0.000001   0.000076   0.000000
     9  N   -0.002456   0.001032   0.000001  -0.000084  -0.007474   0.000025
    10  H    0.000316  -0.000018   0.000000   0.000006   0.000354  -0.000001
    11  H   -0.000666  -0.000144   0.000038  -0.000034   0.000110  -0.000009
    12  H   -0.000161  -0.000103  -0.000014   0.000009  -0.000134   0.000001
    13  C   -0.001021  -0.000400  -0.000049   0.000014  -0.005561   0.000011
    14  H    0.000018  -0.000018  -0.000002   0.000003  -0.000122  -0.000001
    15  O    0.000075  -0.000639   0.000001   0.000021   0.004712  -0.000020
    16  O    0.000005  -0.000003   0.000000   0.000000   0.000184   0.000000
    17  H   -0.000001   0.000003   0.000000   0.000000  -0.000030   0.000000
    18  C    0.013782  -0.004529   0.000686  -0.001955   0.024969  -0.000612
    19  C   -0.015470   0.002728   0.000089   0.000965  -0.015213  -0.000149
    20  C    0.002728  -0.002901  -0.000320   0.000428  -0.006855   0.001175
    21  H    0.000089  -0.000320  -0.000366   0.000145   0.000100   0.000018
    22  H    0.000965   0.000428   0.000145   0.000356   0.000124   0.000001
    23  C   -0.015213  -0.006855   0.000100   0.000124  -0.018163  -0.002135
    24  H   -0.000149   0.001175   0.000018   0.000001  -0.002135   0.000126
    25  H   -0.001080   0.000358  -0.000104   0.000189  -0.002091   0.000073
    26  C    0.015342   0.004673   0.000380  -0.000564   0.048743   0.000616
    27  N    0.006283   0.005865   0.000034   0.000065   0.009983   0.000682
    28  H    0.002289   0.000785  -0.000208   0.000221  -0.000681   0.000156
    29  H   -0.000725  -0.000077   0.000178  -0.000067   0.000164  -0.000018
    30  H   -0.000727  -0.000560   0.000068   0.000049   0.001015  -0.000173
    31  H    0.000715  -0.000124  -0.000143   0.000054  -0.000801   0.000046
    32  O   -0.000345   0.003969   0.000017  -0.000112  -0.015891   0.000163
    33  O   -0.000351   0.001466  -0.000019  -0.000019  -0.007356   0.000184
    34  H   -0.000014  -0.001258   0.000017  -0.000004   0.002312  -0.000191
    35  Cu  -0.005671  -0.002971  -0.000838   0.000697  -0.026698   0.000038
    36  Cl  -0.000104   0.000285   0.000061  -0.000090   0.001385  -0.000016
              25         26         27         28         29         30
     1  C   -0.000016   0.000283   0.001738   0.000002  -0.000145  -0.000077
     2  C    0.000020  -0.001791  -0.005569  -0.000602   0.000530   0.000070
     3  C    0.000013  -0.001159   0.000528  -0.000523   0.000181   0.000029
     4  H    0.000028  -0.000469  -0.000625   0.000059  -0.000016   0.000003
     5  H   -0.000005   0.000053   0.000055  -0.000026   0.000022  -0.000003
     6  C    0.000093  -0.003175  -0.004120   0.000534  -0.000169  -0.000052
     7  H   -0.000001   0.000033   0.000065  -0.000013   0.000005  -0.000002
     8  H    0.000002  -0.000081  -0.000084  -0.000001  -0.000004   0.000001
     9  N   -0.000120   0.005797  -0.017632   0.001823  -0.000353   0.000040
    10  H    0.000010  -0.000359  -0.000887  -0.000184   0.000220   0.000025
    11  H   -0.000002   0.000300   0.001200  -0.000023  -0.000344  -0.000023
    12  H   -0.000006   0.000359   0.001230  -0.000008   0.000000   0.000021
    13  C   -0.000156   0.007024   0.004776   0.000255  -0.000112   0.000063
    14  H   -0.000004   0.000157   0.000218  -0.000020   0.000017  -0.000018
    15  O    0.000025  -0.001999   0.003345  -0.000404  -0.000071   0.000128
    16  O    0.000002  -0.000156  -0.000107  -0.000009  -0.000004   0.000003
    17  H    0.000000  -0.000011  -0.000059   0.000000   0.000004   0.000004
    18  C    0.001487  -0.019185  -0.022942  -0.001101  -0.000158   0.001319
    19  C   -0.001080   0.015342   0.006283   0.002289  -0.000725  -0.000727
    20  C    0.000358   0.004673   0.005865   0.000785  -0.000077  -0.000560
    21  H   -0.000104   0.000380   0.000034  -0.000208   0.000178   0.000068
    22  H    0.000189  -0.000564   0.000065   0.000221  -0.000067   0.000049
    23  C   -0.002091   0.048743   0.009983  -0.000681   0.000164   0.001015
    24  H    0.000073   0.000616   0.000682   0.000156  -0.000018  -0.000173
    25  H   -0.000305   0.002256   0.000687  -0.000056   0.000082  -0.000070
    26  C    0.002256  -0.066891  -0.020873  -0.000797   0.000218   0.001331
    27  N    0.000687  -0.020873   0.111789  -0.001581  -0.000210  -0.000565
    28  H   -0.000056  -0.000797  -0.001581   0.001704   0.000427   0.000054
    29  H    0.000082   0.000218  -0.000210   0.000427   0.000025  -0.000007
    30  H   -0.000070   0.001331  -0.000565   0.000054  -0.000007   0.000613
    31  H   -0.000072   0.000554  -0.000306  -0.000181   0.000086  -0.000267
    32  O    0.000108   0.003034  -0.017103   0.000927   0.000111  -0.000396
    33  O   -0.000042   0.003183   0.000337   0.000087   0.000017  -0.000247
    34  H    0.000050  -0.000033  -0.000104  -0.000014  -0.000028   0.000182
    35  Cu  -0.001601   0.031715   0.018687  -0.000681   0.000645  -0.001845
    36  Cl   0.000195  -0.001763  -0.002887   0.000316  -0.000160   0.000071
              31         32         33         34         35         36
     1  C   -0.000103  -0.000116   0.000002   0.000005  -0.007486   0.001175
     2  C    0.000414   0.000694   0.000024   0.000005   0.016062  -0.001904
     3  C   -0.000273   0.000046   0.000008   0.000004  -0.011759   0.001303
     4  H    0.000006   0.000072   0.000005  -0.000001  -0.000866  -0.000011
     5  H   -0.000002   0.000020   0.000000   0.000000   0.000011   0.000028
     6  C    0.000234   0.001708   0.000096  -0.000015  -0.013583  -0.001048
     7  H   -0.000006   0.000032   0.000001   0.000000  -0.000358   0.000073
     8  H   -0.000008  -0.000006   0.000000   0.000000  -0.000831   0.000041
     9  N    0.001024   0.002912  -0.000084  -0.000040   0.014612  -0.004178
    10  H   -0.000009   0.000004   0.000001   0.000001  -0.000198  -0.000078
    11  H    0.000074  -0.000461  -0.000015   0.000000   0.003867  -0.000011
    12  H   -0.000239  -0.000026   0.000001  -0.000005  -0.001699   0.000222
    13  C    0.000221  -0.000516  -0.000116  -0.000029   0.035321  -0.001094
    14  H   -0.000001   0.000083   0.000001   0.000003  -0.001362   0.000030
    15  O   -0.000026  -0.008996  -0.000075   0.000041  -0.013990   0.000176
    16  O    0.000005  -0.000057   0.000001   0.000001  -0.000192  -0.000011
    17  H    0.000001   0.000035   0.000000  -0.000001   0.000527  -0.000048
    18  C    0.000352  -0.001144  -0.000029   0.000139   0.020814  -0.001622
    19  C    0.000715  -0.000345  -0.000351  -0.000014  -0.005671  -0.000104
    20  C   -0.000124   0.003969   0.001466  -0.001258  -0.002971   0.000285
    21  H   -0.000143   0.000017  -0.000019   0.000017  -0.000838   0.000061
    22  H    0.000054  -0.000112  -0.000019  -0.000004   0.000697  -0.000090
    23  C   -0.000801  -0.015891  -0.007356   0.002312  -0.026698   0.001385
    24  H    0.000046   0.000163   0.000184  -0.000191   0.000038  -0.000016
    25  H   -0.000072   0.000108  -0.000042   0.000050  -0.001601   0.000195
    26  C    0.000554   0.003034   0.003183  -0.000033   0.031715  -0.001763
    27  N   -0.000306  -0.017103   0.000337  -0.000104   0.018687  -0.002887
    28  H   -0.000181   0.000927   0.000087  -0.000014  -0.000681   0.000316
    29  H    0.000086   0.000111   0.000017  -0.000028   0.000645  -0.000160
    30  H   -0.000267  -0.000396  -0.000247   0.000182  -0.001845   0.000071
    31  H   -0.002669   0.000501   0.000054   0.000005  -0.002165   0.000268
    32  O    0.000501   0.076570   0.000529  -0.000254  -0.011748  -0.001693
    33  O    0.000054   0.000529   0.002873  -0.001114   0.000127  -0.000057
    34  H    0.000005  -0.000254  -0.001114   0.001210   0.000308  -0.000012
    35  Cu  -0.002165  -0.011748   0.000127   0.000308   0.755219   0.015023
    36  Cl   0.000268  -0.001693  -0.000057  -0.000012   0.015023  -0.008127
 Mulliken charges and spin densities:
               1          2
     1  C   -0.308509   0.001749
     2  C   -0.040509  -0.007139
     3  C   -0.305908  -0.001378
     4  H    0.177401  -0.000051
     5  H    0.190326  -0.000176
     6  C   -0.187789  -0.007728
     7  H    0.174696   0.000279
     8  H    0.187347  -0.000110
     9  N   -0.299841   0.075375
    10  H    0.169705   0.001930
    11  H    0.153585   0.001683
    12  H    0.428827  -0.003164
    13  C    0.722293   0.008077
    14  H    0.231858   0.000303
    15  O   -0.448950   0.030590
    16  O   -0.407401  -0.000675
    17  H    0.451380   0.001224
    18  C    0.045717  -0.006965
    19  C   -0.417152   0.000448
    20  C   -0.242624   0.002528
    21  H    0.161899  -0.000187
    22  H    0.195917   0.000395
    23  C   -0.347569  -0.011872
    24  H    0.175958   0.000000
    25  H    0.189290  -0.000052
    26  C    0.755048   0.006745
    27  N   -0.306042   0.071913
    28  H    0.153385   0.002528
    29  H    0.165991   0.000269
    30  H    0.231242   0.000056
    31  H    0.440151  -0.002780
    32  O   -0.459150   0.032673
    33  O   -0.395689  -0.000525
    34  H    0.454140   0.001166
    35  Cu  -0.022185   0.807133
    36  Cl  -0.666840  -0.004263
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.059217   0.001523
     2  C    0.282782  -0.003526
     3  C    0.056135  -0.001208
     6  C    0.044069  -0.007425
     9  N    0.128987   0.072211
    13  C    0.722293   0.008077
    15  O   -0.448950   0.030590
    16  O    0.043979   0.000549
    18  C    0.365093  -0.004167
    19  C   -0.059336   0.000655
    20  C    0.122624   0.002476
    23  C   -0.116326  -0.011816
    26  C    0.755048   0.006745
    27  N    0.134109   0.069132
    32  O   -0.459150   0.032673
    33  O    0.058451   0.000640
    35  Cu  -0.022185   0.807133
    36  Cl  -0.666840  -0.004263
 APT charges:
               1
     1  C    0.051472
     2  C    0.355976
     3  C    0.105420
     4  H    0.010884
     5  H    0.008686
     6  C    0.164191
     7  H    0.002680
     8  H   -0.013852
     9  N   -0.757460
    10  H   -0.040789
    11  H    0.018830
    12  H    0.218930
    13  C    1.626449
    14  H    0.020113
    15  O   -1.199779
    16  O   -0.990875
    17  H    0.453283
    18  C    0.328096
    19  C    0.083271
    20  C    0.082878
    21  H   -0.028663
    22  H   -0.000711
    23  C    0.165467
    24  H    0.002691
    25  H   -0.006470
    26  C    1.652931
    27  N   -0.769986
    28  H    0.029072
    29  H   -0.003686
    30  H    0.019007
    31  H    0.208724
    32  O   -1.203684
    33  O   -0.997323
    34  H    0.458150
    35  Cu   1.933119
    36  Cl  -0.987041
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.071042
     2  C    0.334016
     3  C    0.094248
     6  C    0.184304
     9  N   -0.538530
    13  C    1.626449
    15  O   -1.199779
    16  O   -0.537592
    18  C    0.353482
    19  C    0.053897
    20  C    0.079099
    23  C    0.184474
    26  C    1.652931
    27  N   -0.561262
    32  O   -1.203684
    33  O   -0.539173
    35  Cu   1.933119
    36  Cl  -0.987041
 Electronic spatial extent (au):  <R**2>=           5398.6328
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.3457    Y=             -3.8960    Z=            -17.0733  Tot=             17.5156
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -30.0976   YY=           -116.0810   ZZ=           -122.8901
   XY=              2.4083   XZ=              1.9208   YZ=              0.5375
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             59.5920   YY=            -26.3915   ZZ=            -33.2005
   XY=              2.4083   XZ=              1.9208   YZ=              0.5375
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              2.9017  YYY=            -21.9885  ZZZ=            -88.2290  XYY=              3.5867
  XXY=             44.7579  XXZ=            -77.0653  XZZ=             -5.6069  YZZ=             15.0811
  YYZ=            -28.7124  XYZ=              1.1651
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2946.2754 YYYY=          -1619.8888 ZZZZ=           -851.3267 XXXY=             37.2429
 XXXZ=             50.3645 YYYX=             17.6268 YYYZ=             -7.1351 ZZZX=             12.4993
 ZZZY=             40.5397 XXYY=           -851.6079 XXZZ=           -795.8068 YYZZ=           -389.4639
 XXYZ=            -77.3998 YYXZ=              2.4247 ZZXY=             -6.6826
 N-N= 2.184967399401D+03 E-N=-1.123299010128D+04  KE= 2.892803082743D+03
  Exact polarizability: 231.140  -0.345 200.662   1.915   1.336 182.007
 Approx polarizability: 194.563  -0.114 175.602   1.598   0.982 169.556
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00020       0.22484       0.08023       0.07500
     2  C(13)             -0.00199      -2.23333      -0.79691      -0.74496
     3  C(13)             -0.00001      -0.00580      -0.00207      -0.00193
     4  H(1)              -0.00003      -0.13058      -0.04660      -0.04356
     5  H(1)              -0.00005      -0.24097      -0.08598      -0.08038
     6  C(13)             -0.00208      -2.33888      -0.83457      -0.78017
     7  H(1)               0.00017       0.77211       0.27551       0.25755
     8  H(1)              -0.00002      -0.07038      -0.02511      -0.02348
     9  N(14)              0.07036      22.73514       8.11246       7.58363
    10  H(1)               0.00096       4.29287       1.53180       1.43195
    11  H(1)               0.00063       2.81728       1.00527       0.93974
    12  H(1)              -0.00147      -6.57314      -2.34546      -2.19256
    13  C(13)             -0.00225      -2.52855      -0.90225      -0.84343
    14  H(1)               0.00024       1.06155       0.37879       0.35409
    15  O(17)              0.05176     -31.37936     -11.19694     -10.46703
    16  O(17)              0.00421      -2.55115      -0.91031      -0.85097
    17  H(1)               0.00042       1.87562       0.66927       0.62564
    18  C(13)             -0.00195      -2.19065      -0.78168      -0.73072
    19  C(13)              0.00179       2.00932       0.71697       0.67024
    20  C(13)              0.00022       0.24546       0.08759       0.08188
    21  H(1)              -0.00004      -0.19827      -0.07075      -0.06614
    22  H(1)               0.00016       0.72186       0.25758       0.24079
    23  C(13)             -0.00199      -2.23270      -0.79668      -0.74475
    24  H(1)               0.00000      -0.00468      -0.00167      -0.00156
    25  H(1)               0.00001       0.06667       0.02379       0.02224
    26  C(13)             -0.00236      -2.65820      -0.94851      -0.88668
    27  N(14)              0.06735      21.76040       7.76465       7.25849
    28  H(1)               0.00075       3.36003       1.19894       1.12079
    29  H(1)               0.00012       0.52688       0.18800       0.17575
    30  H(1)               0.00020       0.90667       0.32352       0.30243
    31  H(1)              -0.00134      -5.98443      -2.13539      -1.99619
    32  O(17)              0.05349     -32.42383     -11.56963     -10.81543
    33  O(17)              0.00461      -2.79444      -0.99713      -0.93212
    34  H(1)               0.00041       1.81683       0.64829       0.60603
    35  Cu(63)            -0.00656      -7.77765      -2.77526      -2.59435
    36  Cl(35)            -0.00233      -1.02112      -0.36436      -0.34061
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.002403     -0.000183     -0.002220
     2   Atom       -0.000212      0.005496     -0.005284
     3   Atom        0.004666     -0.002285     -0.002381
     4   Atom        0.002084     -0.001150     -0.000934
     5   Atom        0.000905      0.000260     -0.001165
     6   Atom        0.008646     -0.002911     -0.005734
     7   Atom        0.002998     -0.001436     -0.001562
     8   Atom        0.002374     -0.000996     -0.001377
     9   Atom        0.045157     -0.027492     -0.017665
    10   Atom       -0.000740      0.002935     -0.002194
    11   Atom       -0.003809      0.009006     -0.005197
    12   Atom       -0.004304     -0.008433      0.012737
    13   Atom        0.010218      0.001661     -0.011879
    14   Atom        0.003064     -0.002813     -0.000251
    15   Atom        0.025888      0.048212     -0.074100
    16   Atom        0.007584     -0.001442     -0.006142
    17   Atom        0.002210     -0.000779     -0.001431
    18   Atom        0.001062      0.004008     -0.005070
    19   Atom        0.003426     -0.000581     -0.002844
    20   Atom        0.004880     -0.002428     -0.002452
    21   Atom        0.001338     -0.000205     -0.001133
    22   Atom        0.000930      0.000286     -0.001216
    23   Atom        0.008381     -0.002226     -0.006154
    24   Atom        0.002516     -0.001211     -0.001305
    25   Atom        0.003605     -0.002012     -0.001593
    26   Atom        0.011252      0.001546     -0.012797
    27   Atom        0.064583     -0.041671     -0.022911
    28   Atom       -0.001108      0.005436     -0.004328
    29   Atom       -0.001692      0.004684     -0.002993
    30   Atom        0.003590     -0.002633     -0.000957
    31   Atom       -0.002864     -0.010201      0.013065
    32   Atom        0.012590      0.058422     -0.071011
    33   Atom        0.007892     -0.001937     -0.005955
    34   Atom        0.002200     -0.000713     -0.001487
    35   Atom        2.136050      0.674823     -2.810873
    36   Atom       -0.005049     -0.003831      0.008880
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.003877     -0.001584     -0.001164
     2   Atom        0.006983      0.000922      0.001264
     3   Atom        0.001931     -0.000430      0.000010
     4   Atom        0.003383     -0.003350     -0.002088
     5   Atom        0.001974     -0.000675     -0.000567
     6   Atom       -0.002188      0.004305      0.001476
     7   Atom        0.000443     -0.000556      0.000030
     8   Atom        0.001305      0.000685      0.000288
     9   Atom        0.081895      0.089202      0.058116
    10   Atom        0.003271      0.001063      0.001558
    11   Atom        0.004472     -0.000411     -0.001970
    12   Atom        0.005661      0.005298      0.011000
    13   Atom       -0.003748      0.006189      0.004724
    14   Atom       -0.000781      0.004371     -0.000252
    15   Atom       -0.119172     -0.012704      0.004018
    16   Atom       -0.004013      0.001230      0.001260
    17   Atom       -0.001534      0.000618     -0.000110
    18   Atom       -0.007054     -0.001086      0.001228
    19   Atom       -0.003683     -0.000011      0.000148
    20   Atom       -0.001335      0.000791      0.000071
    21   Atom       -0.001989     -0.001088      0.000711
    22   Atom       -0.001831      0.000251     -0.000293
    23   Atom        0.002271     -0.003564      0.001505
    24   Atom       -0.000443     -0.000118      0.000020
    25   Atom       -0.001306      0.001955     -0.000315
    26   Atom        0.003832     -0.003926      0.004410
    27   Atom       -0.070757     -0.088537      0.044250
    28   Atom       -0.006615      0.001940     -0.003596
    29   Atom       -0.003198     -0.001160      0.002282
    30   Atom        0.001196     -0.004015     -0.000347
    31   Atom       -0.005538     -0.007460      0.008044
    32   Atom        0.120246      0.028589      0.024915
    33   Atom        0.004063      0.001322      0.002012
    34   Atom        0.001630     -0.000252      0.000059
    35   Atom        0.130257      0.082954      2.675035
    36   Atom       -0.000125      0.001018     -0.005302
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0030    -0.400    -0.143    -0.133 -0.5712  0.8184  0.0627
     1 C(13)  Bbb    -0.0027    -0.363    -0.130    -0.121  0.2331  0.0885  0.9684
              Bcc     0.0057     0.763     0.272     0.254  0.7870  0.5677 -0.2413
 
              Baa    -0.0054    -0.731    -0.261    -0.244 -0.1459 -0.0212  0.9891
     2 C(13)  Bbb    -0.0049    -0.657    -0.234    -0.219  0.8189 -0.5636  0.1087
              Bcc     0.0103     1.388     0.495     0.463  0.5551  0.8258  0.0995
 
              Baa    -0.0028    -0.378    -0.135    -0.126 -0.2550  0.9278 -0.2723
     3 C(13)  Bbb    -0.0024    -0.318    -0.113    -0.106 -0.0174  0.2771  0.9607
              Bcc     0.0052     0.696     0.248     0.232  0.9668  0.2497 -0.0545
 
              Baa    -0.0033    -1.752    -0.625    -0.584 -0.5639  0.8226 -0.0728
     4 H(1)   Bbb    -0.0031    -1.638    -0.585    -0.546  0.3577  0.3227  0.8763
              Bcc     0.0064     3.390     1.210     1.131  0.7444  0.4681 -0.4763
 
              Baa    -0.0014    -0.757    -0.270    -0.252 -0.6595  0.7468 -0.0857
     5 H(1)   Bbb    -0.0014    -0.727    -0.259    -0.242  0.1086  0.2075  0.9722
              Bcc     0.0028     1.483     0.529     0.495  0.7438  0.6318 -0.2180
 
              Baa    -0.0078    -1.044    -0.373    -0.348 -0.2817 -0.3921  0.8757
     6 C(13)  Bbb    -0.0023    -0.307    -0.109    -0.102  0.0192  0.9102  0.4137
              Bcc     0.0101     1.351     0.482     0.451  0.9593 -0.1334  0.2489
 
              Baa    -0.0017    -0.888    -0.317    -0.296  0.1458 -0.4008  0.9045
     7 H(1)   Bbb    -0.0014    -0.769    -0.274    -0.257 -0.0395  0.9112  0.4101
              Bcc     0.0031     1.658     0.592     0.553  0.9885  0.0955 -0.1171
 
              Baa    -0.0015    -0.818    -0.292    -0.273  0.0198 -0.5104  0.8597
     8 H(1)   Bbb    -0.0014    -0.755    -0.269    -0.252 -0.3621  0.7978  0.4820
              Bcc     0.0029     1.573     0.561     0.525  0.9319  0.3208  0.1690
 
              Baa    -0.0809    -3.121    -1.114    -1.041 -0.1623 -0.6019  0.7819
     9 N(14)  Bbb    -0.0807    -3.113    -1.111    -1.039  0.6740 -0.6464 -0.3577
              Bcc     0.1616     6.234     2.224     2.079  0.7207  0.4690  0.5106
 
              Baa    -0.0028    -1.487    -0.531    -0.496 -0.6842  0.2002  0.7012
    10 H(1)   Bbb    -0.0025    -1.351    -0.482    -0.451  0.5370 -0.5122  0.6703
              Bcc     0.0053     2.839     1.013     0.947  0.4934  0.8352  0.2429
 
              Baa    -0.0056    -2.968    -1.059    -0.990 -0.4387  0.2513  0.8628
    11 H(1)   Bbb    -0.0051    -2.723    -0.972    -0.908  0.8485 -0.2006  0.4898
              Bcc     0.0107     5.691     2.031     1.898  0.2961  0.9469 -0.1253
 
              Baa    -0.0143    -7.621    -2.719    -2.542 -0.3487  0.8899 -0.2939
    12 H(1)   Bbb    -0.0053    -2.811    -1.003    -0.938  0.8918  0.2187 -0.3960
              Bcc     0.0196    10.432     3.723     3.480  0.2882  0.4002  0.8699
 
              Baa    -0.0153    -2.055    -0.733    -0.685 -0.2669 -0.3127  0.9116
    13 C(13)  Bbb     0.0029     0.384     0.137     0.128  0.1627  0.9177  0.3624
              Bcc     0.0124     1.671     0.596     0.557  0.9499 -0.2451  0.1941
 
              Baa    -0.0034    -1.803    -0.643    -0.601 -0.5425 -0.4268  0.7235
    14 H(1)   Bbb    -0.0028    -1.478    -0.527    -0.493 -0.1775  0.9001  0.3978
              Bcc     0.0061     3.281     1.171     1.094  0.8211 -0.0874  0.5641
 
              Baa    -0.0864     6.254     2.232     2.086  0.6587  0.5682  0.4932
    15 O(17)  Bbb    -0.0709     5.129     1.830     1.711 -0.3355 -0.3650  0.8685
              Bcc     0.1573   -11.383    -4.062    -3.797 -0.6735  0.7375  0.0498
 
              Baa    -0.0068     0.495     0.177     0.165 -0.1744 -0.3446  0.9224
    16 O(17)  Bbb    -0.0023     0.166     0.059     0.055  0.3062  0.8713  0.3835
              Bcc     0.0091    -0.662    -0.236    -0.221  0.9359 -0.3493  0.0465
 
              Baa    -0.0016    -0.863    -0.308    -0.288 -0.3289 -0.4969  0.8031
    17 H(1)   Bbb    -0.0013    -0.708    -0.253    -0.236  0.2369  0.7798  0.5795
              Bcc     0.0029     1.570     0.560     0.524  0.9142 -0.3809  0.1387
 
              Baa    -0.0053    -0.705    -0.252    -0.235  0.1570 -0.0114  0.9875
    18 C(13)  Bbb    -0.0047    -0.626    -0.223    -0.209  0.7627  0.6366 -0.1139
              Bcc     0.0099     1.331     0.475     0.444 -0.6274  0.7711  0.1086
 
              Baa    -0.0029    -0.394    -0.141    -0.131 -0.2970 -0.5153  0.8039
    19 C(13)  Bbb    -0.0027    -0.360    -0.128    -0.120  0.4161  0.6880  0.5946
              Bcc     0.0056     0.754     0.269     0.251  0.8595 -0.5111 -0.0101
 
              Baa    -0.0028    -0.378    -0.135    -0.126  0.1967  0.7872 -0.5845
    20 C(13)  Bbb    -0.0024    -0.319    -0.114    -0.106  0.0212  0.5925  0.8053
              Bcc     0.0052     0.697     0.249     0.232  0.9802 -0.1708  0.0998
 
              Baa    -0.0016    -0.843    -0.301    -0.281  0.6109  0.6466  0.4569
    21 H(1)   Bbb    -0.0015    -0.810    -0.289    -0.270 -0.0563 -0.5401  0.8397
              Bcc     0.0031     1.653     0.590     0.551  0.7897 -0.5387 -0.2935
 
              Baa    -0.0013    -0.702    -0.250    -0.234  0.3929  0.5797  0.7138
    22 H(1)   Bbb    -0.0012    -0.635    -0.227    -0.212 -0.5165 -0.5031  0.6929
              Bcc     0.0025     1.337     0.477     0.446  0.7608 -0.6409  0.1018
 
              Baa    -0.0077    -1.036    -0.370    -0.346  0.2492 -0.3502  0.9029
    23 C(13)  Bbb    -0.0018    -0.240    -0.086    -0.080 -0.0735  0.9228  0.3782
              Bcc     0.0095     1.276     0.455     0.426  0.9657  0.1606 -0.2042
 
              Baa    -0.0013    -0.699    -0.249    -0.233  0.0148 -0.1355  0.9907
    24 H(1)   Bbb    -0.0013    -0.673    -0.240    -0.225  0.1195  0.9839  0.1328
              Bcc     0.0026     1.372     0.490     0.458  0.9927 -0.1164 -0.0307
 
              Baa    -0.0024    -1.270    -0.453    -0.424  0.3474  0.7502 -0.5626
    25 H(1)   Bbb    -0.0022    -1.148    -0.410    -0.383 -0.1177  0.6301  0.7676
              Bcc     0.0045     2.418     0.863     0.807  0.9303 -0.2004  0.3072
 
              Baa    -0.0149    -2.006    -0.716    -0.669  0.1835 -0.2935  0.9382
    26 C(13)  Bbb     0.0021     0.288     0.103     0.096 -0.2404  0.9120  0.3324
              Bcc     0.0128     1.718     0.613     0.573  0.9532  0.2865 -0.0968
 
              Baa    -0.0780    -3.007    -1.073    -1.003  0.4306 -0.2258  0.8738
    27 N(14)  Bbb    -0.0770    -2.971    -1.060    -0.991  0.4511  0.8924  0.0083
              Bcc     0.1550     5.978     2.133     1.994  0.7817 -0.3906 -0.4862
 
              Baa    -0.0056    -2.984    -1.065    -0.995  0.3428  0.4707  0.8129
    28 H(1)   Bbb    -0.0051    -2.701    -0.964    -0.901  0.7918  0.3209 -0.5197
              Bcc     0.0107     5.685     2.028     1.896 -0.5055  0.8218 -0.2627
 
              Baa    -0.0037    -1.984    -0.708    -0.662  0.3368 -0.1252  0.9332
    29 H(1)   Bbb    -0.0030    -1.583    -0.565    -0.528  0.8635  0.4363 -0.2531
              Bcc     0.0067     3.567     1.273     1.190 -0.3755  0.8910  0.2551
 
              Baa    -0.0034    -1.834    -0.655    -0.612  0.5027 -0.4219  0.7545
    30 H(1)   Bbb    -0.0027    -1.419    -0.506    -0.473  0.1054  0.8962  0.4309
              Bcc     0.0061     3.253     1.161     1.085  0.8580  0.1372 -0.4950
 
              Baa    -0.0138    -7.382    -2.634    -2.462  0.3425  0.9220 -0.1807
    31 H(1)   Bbb    -0.0053    -2.821    -1.007    -0.941  0.8616 -0.2315  0.4517
              Bcc     0.0191    10.203     3.641     3.403 -0.3746  0.3104  0.8737
 
              Baa    -0.0898     6.497     2.318     2.167  0.7371 -0.5269 -0.4233
    32 O(17)  Bbb    -0.0741     5.362     1.913     1.789  0.2381 -0.3837  0.8922
              Bcc     0.1639   -11.858    -4.231    -3.956  0.6325  0.7584  0.1574
 
              Baa    -0.0068     0.492     0.176     0.164  0.0291 -0.4029  0.9148
    33 O(17)  Bbb    -0.0028     0.202     0.072     0.067 -0.3692  0.8461  0.3844
              Bcc     0.0096    -0.694    -0.248    -0.232  0.9289  0.3490  0.1241
 
              Baa    -0.0016    -0.869    -0.310    -0.290  0.2945 -0.5735  0.7645
    34 H(1)   Bbb    -0.0013    -0.699    -0.250    -0.233 -0.2841  0.7113  0.6430
              Bcc     0.0029     1.568     0.560     0.523  0.9125  0.4065 -0.0465
 
              Baa    -4.2607  -603.243  -215.252  -201.220 -0.0017 -0.4765  0.8792
    35 Cu(63) Bbb     1.9762   279.797    99.838    93.330  0.6939 -0.6336 -0.3420
              Bcc     2.2845   323.447   115.414   107.890  0.7201  0.6095  0.3317
 
              Baa    -0.0058    -0.305    -0.109    -0.102 -0.3056  0.8888  0.3416
    36 Cl(35) Bbb    -0.0050    -0.264    -0.094    -0.088  0.9501  0.3083  0.0479
              Bcc     0.0109     0.569     0.203     0.190  0.0627 -0.3392  0.9386
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Feb 24 17:15:14 2022, MaxMem=  1073741824 cpu:         4.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     244
 Leave Link  701 at Thu Feb 24 17:15:56 2022, MaxMem=  1073741824 cpu:       163.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Feb 24 17:15:56 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Feb 24 17:42:03 2022, MaxMem=  1073741824 cpu:      6263.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.35990467D-01-1.53282188D+00-6.71716321D+00
 Polarizability= 2.31139606D+02-3.45441361D-01 2.00662464D+02
                 1.91498700D+00 1.33606030D+00 1.82006573D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000222    0.000001005    0.000002692
      2        6           0.000001415    0.000005859   -0.000004140
      3        6          -0.000003756   -0.000006673   -0.000003653
      4        1          -0.000003173    0.000003303   -0.000002863
      5        1          -0.000001344    0.000001079   -0.000001967
      6        6           0.000010451    0.000005214   -0.000010292
      7        1           0.000000118    0.000000996   -0.000006452
      8        1           0.000000485   -0.000001117   -0.000004175
      9        7          -0.000013924   -0.000010862   -0.000001725
     10        1           0.000000964   -0.000003716    0.000002750
     11        1          -0.000000520   -0.000000265    0.000003014
     12        1           0.000004790   -0.000000337    0.000000754
     13        6          -0.000003700    0.000001333   -0.000012542
     14        1           0.000000193   -0.000005946   -0.000003805
     15        8          -0.000004200   -0.000011574   -0.000001961
     16        8           0.000000854    0.000002036   -0.000013353
     17        1          -0.000001037   -0.000002203   -0.000011134
     18        6          -0.000003960   -0.000004274    0.000012659
     19        6           0.000002090    0.000000867    0.000005888
     20        6          -0.000000126    0.000000620    0.000007578
     21        1           0.000002244   -0.000001918    0.000009441
     22        1          -0.000000751    0.000001677    0.000011190
     23        6          -0.000002851   -0.000002852    0.000001947
     24        1          -0.000000287    0.000000197    0.000006264
     25        1          -0.000001588    0.000002884    0.000005443
     26        6          -0.000002768   -0.000006017    0.000007455
     27        7          -0.000008345    0.000005572   -0.000002164
     28        1          -0.000000269    0.000002436    0.000004191
     29        1           0.000001396   -0.000000622    0.000006237
     30        1           0.000000662   -0.000001895    0.000001872
     31        1           0.000007812   -0.000002915   -0.000000066
     32        8          -0.000002253    0.000010679   -0.000016784
     33        8          -0.000000625   -0.000000802    0.000000909
     34        1          -0.000000245    0.000001376   -0.000001024
     35       29           0.000027625    0.000010849    0.000007633
     36       17          -0.000005604    0.000006007    0.000000183
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000027625 RMS     0.000006019
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Feb 24 17:42:03 2022, MaxMem=  1073741824 cpu:         1.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000008729 RMS     0.000001518
 Search for a local minimum.
 Step number   1 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15179D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00104   0.00144   0.00256   0.00303   0.00389
     Eigenvalues ---    0.00408   0.00420   0.00525   0.01058   0.01258
     Eigenvalues ---    0.01322   0.01443   0.01527   0.01647   0.01833
     Eigenvalues ---    0.01888   0.02083   0.02273   0.02586   0.03072
     Eigenvalues ---    0.03349   0.03479   0.03507   0.03607   0.03837
     Eigenvalues ---    0.04226   0.04258   0.04288   0.04336   0.04381
     Eigenvalues ---    0.04421   0.04457   0.04533   0.04660   0.04767
     Eigenvalues ---    0.04913   0.05001   0.05015   0.05198   0.05471
     Eigenvalues ---    0.05672   0.05891   0.06319   0.06437   0.06537
     Eigenvalues ---    0.06576   0.06765   0.06938   0.07002   0.07190
     Eigenvalues ---    0.07248   0.08252   0.09023   0.09248   0.09657
     Eigenvalues ---    0.09784   0.10323   0.10437   0.12681   0.15411
     Eigenvalues ---    0.17355   0.17655   0.17991   0.18244   0.21517
     Eigenvalues ---    0.22065   0.22961   0.23620   0.24612   0.24976
     Eigenvalues ---    0.25516   0.25955   0.28340   0.28585   0.29612
     Eigenvalues ---    0.30424   0.30826   0.31086   0.31939   0.32298
     Eigenvalues ---    0.35652   0.35716   0.35898   0.35900   0.35916
     Eigenvalues ---    0.36054   0.36204   0.36474   0.36648   0.36665
     Eigenvalues ---    0.36782   0.36799   0.37111   0.37335   0.47663
     Eigenvalues ---    0.47791   0.50428   0.51252   0.55561   0.55743
     Eigenvalues ---    0.81018   0.82567
 RFO step:  Lambda=-6.91691942D-08 EMin= 1.03808010D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00073752 RMS(Int)=  0.00000022
 Iteration  2 RMS(Cart)=  0.00000038 RMS(Int)=  0.00000004
 ITry= 1 IFail=0 DXMaxC= 3.18D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86334   0.00000   0.00000   0.00000   0.00000   2.86334
    R2        2.88066   0.00000   0.00000   0.00001   0.00001   2.88067
    R3        2.05167   0.00000   0.00000  -0.00001  -0.00001   2.05166
    R4        2.04865   0.00000   0.00000   0.00000   0.00000   2.04865
    R5        2.82838   0.00000   0.00000  -0.00006  -0.00006   2.82832
    R6        2.05157   0.00000   0.00000   0.00001   0.00001   2.05158
    R7        2.04391   0.00000   0.00000   0.00001   0.00001   2.04391
    R8        2.91981   0.00001   0.00000   0.00007   0.00007   2.91988
    R9        2.04934   0.00000   0.00000   0.00000   0.00000   2.04934
   R10        2.04907   0.00000   0.00000  -0.00001  -0.00001   2.04907
   R11        2.80576   0.00000   0.00000  -0.00005  -0.00005   2.80571
   R12        2.85040   0.00000   0.00000  -0.00003  -0.00003   2.85037
   R13        2.05303   0.00000   0.00000  -0.00001  -0.00001   2.05302
   R14        1.90607   0.00000   0.00000   0.00000   0.00000   1.90607
   R15        3.92090   0.00001   0.00000   0.00036   0.00036   3.92126
   R16        2.30185   0.00000   0.00000   0.00001   0.00001   2.30186
   R17        2.46549   0.00000   0.00000  -0.00001  -0.00001   2.46548
   R18        3.81537   0.00000   0.00000  -0.00027  -0.00027   3.81511
   R19        1.81482   0.00000   0.00000   0.00000   0.00000   1.81482
   R20        2.87055   0.00000   0.00000   0.00001   0.00001   2.87056
   R21        2.83020   0.00000   0.00000   0.00004   0.00004   2.83024
   R22        2.04679   0.00000   0.00000  -0.00001  -0.00001   2.04677
   R23        2.04619   0.00000   0.00000   0.00000   0.00000   2.04618
   R24        2.87948   0.00000   0.00000   0.00000   0.00000   2.87948
   R25        2.05440   0.00000   0.00000   0.00000   0.00000   2.05440
   R26        2.04906   0.00000   0.00000   0.00000   0.00000   2.04906
   R27        2.91091   0.00000   0.00000  -0.00004  -0.00004   2.91087
   R28        2.04753   0.00000   0.00000   0.00000   0.00000   2.04753
   R29        2.05336   0.00000   0.00000   0.00000   0.00000   2.05336
   R30        2.84278   0.00000   0.00000   0.00001   0.00001   2.84279
   R31        2.80794  -0.00001   0.00000   0.00001   0.00001   2.80795
   R32        2.05438   0.00000   0.00000   0.00001   0.00001   2.05438
   R33        2.30185   0.00000   0.00000   0.00000   0.00000   2.30185
   R34        2.46577   0.00000   0.00000   0.00000   0.00000   2.46577
   R35        1.90626   0.00000   0.00000   0.00000   0.00000   1.90626
   R36        3.91822  -0.00001   0.00000  -0.00034  -0.00034   3.91787
   R37        3.82331   0.00000   0.00000   0.00013   0.00013   3.82345
   R38        1.81478   0.00000   0.00000   0.00000   0.00000   1.81478
   R39        4.58704   0.00000   0.00000   0.00006   0.00006   4.58710
    A1        1.79850   0.00000   0.00000   0.00002   0.00002   1.79852
    A2        1.91940   0.00000   0.00000   0.00001   0.00001   1.91941
    A3        1.95332   0.00000   0.00000  -0.00001  -0.00001   1.95331
    A4        1.93807   0.00000   0.00000  -0.00001  -0.00001   1.93806
    A5        1.96000   0.00000   0.00000  -0.00002  -0.00002   1.95998
    A6        1.89377   0.00000   0.00000   0.00002   0.00002   1.89379
    A7        1.81610   0.00000   0.00000  -0.00001  -0.00001   1.81609
    A8        1.93988   0.00000   0.00000  -0.00001  -0.00001   1.93987
    A9        1.97692   0.00000   0.00000  -0.00001  -0.00001   1.97692
   A10        1.90365   0.00000   0.00000   0.00004   0.00004   1.90369
   A11        1.91754   0.00000   0.00000   0.00003   0.00003   1.91756
   A12        1.90709   0.00000   0.00000  -0.00004  -0.00004   1.90705
   A13        1.80807   0.00000   0.00000   0.00003   0.00003   1.80809
   A14        1.97151   0.00000   0.00000  -0.00004  -0.00004   1.97147
   A15        1.93412   0.00000   0.00000   0.00003   0.00003   1.93416
   A16        1.97104   0.00000   0.00000  -0.00002  -0.00002   1.97102
   A17        1.89619   0.00000   0.00000   0.00000   0.00000   1.89619
   A18        1.88196   0.00000   0.00000   0.00001   0.00001   1.88197
   A19        1.85639   0.00000   0.00000   0.00000   0.00000   1.85638
   A20        1.97626   0.00000   0.00000  -0.00006  -0.00006   1.97620
   A21        1.93747   0.00000   0.00000  -0.00004  -0.00004   1.93743
   A22        1.90895   0.00000   0.00000  -0.00002  -0.00002   1.90892
   A23        1.92423   0.00000   0.00000   0.00004   0.00004   1.92428
   A24        1.86109   0.00000   0.00000   0.00008   0.00008   1.86117
   A25        1.88064   0.00000   0.00000   0.00002   0.00002   1.88066
   A26        1.89928   0.00000   0.00000   0.00006   0.00006   1.89934
   A27        2.01025   0.00000   0.00000   0.00000   0.00000   2.01025
   A28        1.88524   0.00000   0.00000   0.00004   0.00004   1.88529
   A29        1.93479   0.00000   0.00000  -0.00003  -0.00003   1.93476
   A30        1.84997   0.00000   0.00000  -0.00010  -0.00010   1.84987
   A31        2.13614   0.00000   0.00000  -0.00002  -0.00002   2.13612
   A32        2.07615   0.00000   0.00000   0.00003   0.00003   2.07618
   A33        2.07085   0.00000   0.00000  -0.00001  -0.00001   2.07084
   A34        2.01758   0.00000   0.00000   0.00014   0.00014   2.01772
   A35        1.98557   0.00000   0.00000   0.00000   0.00000   1.98557
   A36        1.83291   0.00000   0.00000   0.00001   0.00001   1.83292
   A37        1.93593   0.00000   0.00000  -0.00003  -0.00003   1.93591
   A38        1.99251   0.00000   0.00000  -0.00001  -0.00001   1.99250
   A39        1.88891   0.00000   0.00000  -0.00001  -0.00001   1.88890
   A40        1.90568   0.00000   0.00000  -0.00001  -0.00001   1.90567
   A41        1.90420   0.00000   0.00000   0.00004   0.00004   1.90424
   A42        1.78903   0.00000   0.00000   0.00001   0.00001   1.78903
   A43        1.93341   0.00000   0.00000   0.00001   0.00001   1.93343
   A44        1.95817   0.00000   0.00000  -0.00002  -0.00002   1.95815
   A45        1.92668   0.00000   0.00000  -0.00001  -0.00001   1.92667
   A46        1.96313   0.00000   0.00000   0.00000   0.00000   1.96314
   A47        1.89260   0.00000   0.00000   0.00000   0.00000   1.89260
   A48        1.78349   0.00000   0.00000  -0.00004  -0.00004   1.78345
   A49        1.97770   0.00000   0.00000  -0.00002  -0.00002   1.97767
   A50        1.92648   0.00000   0.00000   0.00002   0.00002   1.92650
   A51        1.95066   0.00000   0.00000   0.00001   0.00001   1.95066
   A52        1.93090   0.00000   0.00000   0.00002   0.00002   1.93092
   A53        1.89342   0.00000   0.00000   0.00002   0.00002   1.89343
   A54        1.98876   0.00000   0.00000   0.00016   0.00016   1.98892
   A55        1.85328   0.00000   0.00000  -0.00002  -0.00002   1.85326
   A56        1.91591   0.00000   0.00000  -0.00004  -0.00004   1.91587
   A57        1.91910   0.00000   0.00000   0.00001   0.00001   1.91911
   A58        1.87484   0.00000   0.00000  -0.00009  -0.00009   1.87475
   A59        1.91152   0.00000   0.00000  -0.00002  -0.00002   1.91150
   A60        2.13027   0.00000   0.00000   0.00001   0.00001   2.13028
   A61        2.08118   0.00000   0.00000  -0.00001  -0.00001   2.08117
   A62        2.07173   0.00000   0.00000   0.00000   0.00000   2.07173
   A63        1.87652   0.00000   0.00000   0.00000   0.00000   1.87652
   A64        1.88780   0.00000   0.00000   0.00000   0.00000   1.88780
   A65        2.03019   0.00000   0.00000   0.00000   0.00000   2.03018
   A66        1.86950   0.00000   0.00000  -0.00002  -0.00002   1.86948
   A67        1.92804   0.00000   0.00000   0.00000   0.00000   1.92804
   A68        1.86549   0.00000   0.00000   0.00002   0.00002   1.86551
   A69        2.01787   0.00000   0.00000  -0.00014  -0.00014   2.01773
   A70        1.98970   0.00000   0.00000   0.00001   0.00001   1.98971
   A71        1.42690   0.00000   0.00000  -0.00007  -0.00007   1.42683
   A72        1.72364   0.00000   0.00000  -0.00010  -0.00010   1.72354
   A73        2.76124   0.00000   0.00000  -0.00034  -0.00034   2.76091
   A74        1.82759   0.00000   0.00000   0.00019   0.00019   1.82777
   A75        2.70475   0.00000   0.00000   0.00066   0.00066   2.70542
   A76        1.54779   0.00000   0.00000   0.00018   0.00018   1.54797
   A77        1.74230   0.00000   0.00000  -0.00034  -0.00034   1.74196
   A78        1.42796   0.00000   0.00000   0.00007   0.00007   1.42802
   A79        1.81803   0.00000   0.00000  -0.00027  -0.00027   1.81776
   A80        1.67839   0.00000   0.00000   0.00018   0.00018   1.67857
    D1        0.67381   0.00000   0.00000   0.00000   0.00000   0.67380
    D2       -1.37271   0.00000   0.00000  -0.00005  -0.00005  -1.37275
    D3        2.75554   0.00000   0.00000   0.00002   0.00002   2.75556
    D4       -1.39355   0.00000   0.00000   0.00000   0.00000  -1.39354
    D5        2.84313   0.00000   0.00000  -0.00004  -0.00004   2.84308
    D6        0.68819   0.00000   0.00000   0.00003   0.00003   0.68821
    D7        2.78337   0.00000   0.00000  -0.00002  -0.00002   2.78335
    D8        0.73686   0.00000   0.00000  -0.00006  -0.00006   0.73679
    D9       -1.41808   0.00000   0.00000   0.00000   0.00000  -1.41808
   D10       -0.62109   0.00000   0.00000   0.00019   0.00019  -0.62090
   D11       -2.75972   0.00000   0.00000   0.00022   0.00022  -2.75950
   D12        1.40956   0.00000   0.00000   0.00022   0.00022   1.40978
   D13        1.43317   0.00000   0.00000   0.00020   0.00020   1.43338
   D14       -0.70546   0.00000   0.00000   0.00024   0.00024  -0.70522
   D15       -2.81937   0.00000   0.00000   0.00023   0.00023  -2.81913
   D16       -2.72609   0.00000   0.00000   0.00020   0.00020  -2.72589
   D17        1.41846   0.00000   0.00000   0.00024   0.00024   1.41870
   D18       -0.69545   0.00000   0.00000   0.00023   0.00023  -0.69521
   D19       -0.46688   0.00000   0.00000  -0.00019  -0.00019  -0.46707
   D20       -2.50693   0.00000   0.00000  -0.00029  -0.00029  -2.50722
   D21        1.70261   0.00000   0.00000  -0.00021  -0.00021   1.70240
   D22        1.60461   0.00000   0.00000  -0.00019  -0.00019   1.60442
   D23       -0.43544   0.00000   0.00000  -0.00028  -0.00028  -0.43572
   D24       -2.50908   0.00000   0.00000  -0.00020  -0.00020  -2.50929
   D25       -2.58860   0.00000   0.00000  -0.00020  -0.00020  -2.58880
   D26        1.65454   0.00000   0.00000  -0.00029  -0.00029   1.65425
   D27       -0.41911   0.00000   0.00000  -0.00021  -0.00021  -0.41932
   D28        0.34166   0.00000   0.00000  -0.00030  -0.00030   0.34136
   D29       -1.75538   0.00000   0.00000  -0.00023  -0.00023  -1.75561
   D30        2.43511   0.00000   0.00000  -0.00027  -0.00027   2.43484
   D31        2.48060   0.00000   0.00000  -0.00034  -0.00034   2.48026
   D32        0.38356   0.00000   0.00000  -0.00028  -0.00028   0.38328
   D33       -1.70913   0.00000   0.00000  -0.00031  -0.00031  -1.70944
   D34       -1.71557   0.00000   0.00000  -0.00035  -0.00035  -1.71591
   D35        2.47058   0.00000   0.00000  -0.00028  -0.00028   2.47030
   D36        0.37789   0.00000   0.00000  -0.00032  -0.00032   0.37757
   D37        0.07511   0.00000   0.00000   0.00031   0.00031   0.07541
   D38        2.12427   0.00000   0.00000   0.00042   0.00042   2.12469
   D39       -2.13919   0.00000   0.00000   0.00031   0.00031  -2.13889
   D40        2.21518   0.00000   0.00000   0.00022   0.00022   2.21541
   D41       -2.01884   0.00000   0.00000   0.00033   0.00033  -2.01851
   D42        0.00088   0.00000   0.00000   0.00022   0.00022   0.00110
   D43       -2.02691   0.00000   0.00000   0.00033   0.00033  -2.02658
   D44        0.02225   0.00000   0.00000   0.00044   0.00044   0.02269
   D45        2.04197   0.00000   0.00000   0.00033   0.00033   2.04230
   D46        2.04478   0.00000   0.00000  -0.00043  -0.00043   2.04435
   D47       -1.10767   0.00000   0.00000  -0.00033  -0.00033  -1.10800
   D48       -0.02204   0.00000   0.00000  -0.00037  -0.00037  -0.02241
   D49        3.10869   0.00000   0.00000  -0.00027  -0.00027   3.10842
   D50       -2.10261   0.00000   0.00000  -0.00046  -0.00046  -2.10307
   D51        1.02812   0.00000   0.00000  -0.00036  -0.00036   1.02776
   D52       -2.13051   0.00000   0.00000  -0.00008  -0.00008  -2.13059
   D53        1.45276   0.00000   0.00000  -0.00075  -0.00075   1.45201
   D54        3.02087   0.00000   0.00000  -0.00088  -0.00088   3.01999
   D55       -0.41901   0.00000   0.00000  -0.00047  -0.00047  -0.41948
   D56        0.01030   0.00000   0.00000  -0.00007  -0.00007   0.01023
   D57       -2.68962   0.00000   0.00000  -0.00074  -0.00074  -2.69036
   D58       -1.12151   0.00000   0.00000  -0.00087  -0.00087  -1.12238
   D59        1.72180   0.00000   0.00000  -0.00046  -0.00046   1.72134
   D60        2.05180   0.00000   0.00000  -0.00009  -0.00009   2.05171
   D61       -0.64811   0.00000   0.00000  -0.00076  -0.00076  -0.64887
   D62        0.92000   0.00000   0.00000  -0.00089  -0.00089   0.91911
   D63       -2.51988   0.00000   0.00000  -0.00049  -0.00049  -2.52037
   D64        0.03224   0.00000   0.00000   0.00033   0.00033   0.03257
   D65       -3.09852   0.00000   0.00000   0.00023   0.00023  -3.09829
   D66       -0.01161   0.00000   0.00000   0.00004   0.00004  -0.01157
   D67        3.11953   0.00000   0.00000   0.00013   0.00013   3.11966
   D68       -0.02328   0.00000   0.00000  -0.00013  -0.00013  -0.02341
   D69        1.60084   0.00000   0.00000  -0.00055  -0.00055   1.60029
   D70        2.77551   0.00000   0.00000  -0.00057  -0.00057   2.77494
   D71       -1.83166   0.00000   0.00000  -0.00035  -0.00035  -1.83201
   D72        0.63964   0.00000   0.00000  -0.00013  -0.00013   0.63951
   D73       -1.41573   0.00000   0.00000  -0.00014  -0.00014  -1.41587
   D74        2.74965   0.00000   0.00000  -0.00014  -0.00014   2.74951
   D75       -1.39708   0.00000   0.00000  -0.00012  -0.00012  -1.39719
   D76        2.83073   0.00000   0.00000  -0.00012  -0.00012   2.83061
   D77        0.71293   0.00000   0.00000  -0.00012  -0.00012   0.71281
   D78        2.72634   0.00000   0.00000  -0.00014  -0.00014   2.72620
   D79        0.67096   0.00000   0.00000  -0.00015  -0.00015   0.67081
   D80       -1.44684   0.00000   0.00000  -0.00015  -0.00015  -1.44699
   D81       -0.32254   0.00000   0.00000   0.00034   0.00034  -0.32220
   D82        1.69088   0.00000   0.00000   0.00032   0.00032   1.69120
   D83       -2.49407   0.00000   0.00000   0.00035   0.00035  -2.49372
   D84        1.74616   0.00000   0.00000   0.00031   0.00031   1.74647
   D85       -2.52361   0.00000   0.00000   0.00029   0.00029  -2.52332
   D86       -0.42537   0.00000   0.00000   0.00032   0.00032  -0.42505
   D87       -2.46625   0.00000   0.00000   0.00035   0.00035  -2.46591
   D88       -0.45283   0.00000   0.00000   0.00033   0.00033  -0.45251
   D89        1.64540   0.00000   0.00000   0.00035   0.00035   1.64576
   D90       -0.69897   0.00000   0.00000  -0.00012  -0.00012  -0.69909
   D91       -2.80046   0.00000   0.00000  -0.00009  -0.00009  -2.80055
   D92        1.35523   0.00000   0.00000  -0.00011  -0.00011   1.35512
   D93        1.36119   0.00000   0.00000  -0.00010  -0.00010   1.36108
   D94       -0.74030   0.00000   0.00000  -0.00007  -0.00007  -0.74038
   D95       -2.86780   0.00000   0.00000  -0.00009  -0.00009  -2.86789
   D96       -2.80555   0.00000   0.00000  -0.00010  -0.00010  -2.80565
   D97        1.37614   0.00000   0.00000  -0.00007  -0.00007   1.37607
   D98       -0.75136   0.00000   0.00000  -0.00009  -0.00009  -0.75145
   D99        2.62669   0.00000   0.00000   0.00042   0.00042   2.62711
   D100       0.51165   0.00000   0.00000   0.00032   0.00032   0.51197
   D101      -1.55310   0.00000   0.00000   0.00038   0.00038  -1.55272
   D102      -1.53628   0.00000   0.00000   0.00037   0.00037  -1.53591
   D103       2.63186   0.00000   0.00000   0.00027   0.00027   2.63213
   D104       0.56711   0.00000   0.00000   0.00033   0.00033   0.56744
   D105       0.57565   0.00000   0.00000   0.00041   0.00041   0.57606
   D106      -1.53939   0.00000   0.00000   0.00031   0.00031  -1.53908
   D107       2.67904   0.00000   0.00000   0.00037   0.00037   2.67942
   D108      -2.05747   0.00000   0.00000  -0.00042  -0.00042  -2.05790
   D109       1.08387   0.00000   0.00000  -0.00027  -0.00027   1.08361
   D110       0.02055   0.00000   0.00000  -0.00034  -0.00034   0.02021
   D111      -3.12129   0.00000   0.00000  -0.00018  -0.00018  -3.12147
   D112       2.09947   0.00000   0.00000  -0.00041  -0.00041   2.09906
   D113      -1.04237   0.00000   0.00000  -0.00026  -0.00026  -1.04262
   D114      -0.12069   0.00000   0.00000  -0.00041  -0.00041  -0.12110
   D115      -2.14620   0.00000   0.00000  -0.00040  -0.00040  -2.14660
   D116       2.11135   0.00000   0.00000  -0.00042  -0.00042   2.11093
   D117      -2.27990   0.00000   0.00000  -0.00060  -0.00060  -2.28051
   D118       1.97778   0.00000   0.00000  -0.00059  -0.00059   1.97718
   D119      -0.04786   0.00000   0.00000  -0.00061  -0.00061  -0.04847
   D120       1.94696   0.00000   0.00000  -0.00049  -0.00049   1.94647
   D121      -0.07855   0.00000   0.00000  -0.00048  -0.00048  -0.07902
   D122      -2.10418   0.00000   0.00000  -0.00049  -0.00049  -2.10467
   D123       0.02007   0.00000   0.00000   0.00115   0.00115   0.02122
   D124      -3.12128   0.00000   0.00000   0.00100   0.00100  -3.12029
   D125       0.02252   0.00000   0.00000   0.00000   0.00000   0.02252
   D126      -3.11931   0.00000   0.00000   0.00015   0.00015  -3.11916
   D127      -1.33502   0.00000   0.00000   0.00055   0.00055  -1.33447
   D128      -2.89279   0.00000   0.00000   0.00086   0.00086  -2.89193
   D129       2.19104   0.00000   0.00000   0.00089   0.00089   2.19192
   D130       0.54457   0.00000   0.00000   0.00065   0.00065   0.54522
   D131       2.80327   0.00000   0.00000   0.00056   0.00056   2.80383
   D132       1.24551   0.00000   0.00000   0.00087   0.00087   1.24637
   D133       0.04615   0.00000   0.00000   0.00089   0.00089   0.04704
   D134      -1.60032   0.00000   0.00000   0.00066   0.00066  -1.59966
   D135       0.77514   0.00000   0.00000   0.00057   0.00057   0.77571
   D136      -0.78262   0.00000   0.00000   0.00088   0.00088  -0.78175
   D137      -1.98198   0.00000   0.00000   0.00091   0.00091  -1.98108
   D138       2.65474   0.00000   0.00000   0.00067   0.00067   2.65541
   D139      -1.66333   0.00000   0.00000  -0.00104  -0.00104  -1.66437
   D140      -2.77415   0.00000   0.00000  -0.00176  -0.00176  -2.77592
   D141      -0.03790   0.00000   0.00000  -0.00115  -0.00115  -0.03905
   D142       1.76820   0.00000   0.00000  -0.00144  -0.00144   1.76677
         Item               Value     Threshold  Converged?
 Maximum Force            0.000009     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.003177     0.001800     NO 
 RMS     Displacement     0.000738     0.001200     YES
 Predicted change in Energy=-3.458460D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Feb 24 17:42:04 2022, MaxMem=  1073741824 cpu:         1.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.078876   -1.786080    0.545724
      2          6           0       -1.884957   -2.070765   -0.342756
      3          6           0       -3.884962   -0.783336   -0.271879
      4          1           0       -2.747985   -1.348721    1.482714
      5          1           0       -3.642950   -2.685300    0.765940
      6          6           0       -2.802396    0.063338   -0.978014
      7          1           0       -4.558589   -0.187607    0.334256
      8          1           0       -4.476822   -1.288811   -1.026827
      9          7           0       -1.554858   -0.740998   -0.945096
     10          1           0       -2.143878   -2.765157   -1.136113
     11          1           0       -1.029885   -2.451146    0.199464
     12          1           0       -1.248919   -0.881326   -1.895926
     13          6           0       -2.557922    1.393451   -0.310067
     14          1           0       -3.084387    0.278140   -2.004967
     15          8           0       -1.483986    1.688194    0.183429
     16          8           0       -3.526381    2.266666   -0.268092
     17          1           0       -4.334313    1.969300   -0.693665
     18          6           0        1.942280   -1.984651   -0.431847
     19          6           0        3.460065   -2.037119   -0.464174
     20          6           0        3.848002   -0.624354   -0.045324
     21          1           0        3.817407   -2.245723   -1.469493
     22          1           0        3.858150   -2.791929    0.204807
     23          6           0        2.806169    0.232772   -0.788728
     24          1           0        4.860469   -0.357311   -0.323870
     25          1           0        3.743987   -0.506409    1.029829
     26          6           0        2.463982    1.520421   -0.090223
     27          7           0        1.590934   -0.612409   -0.918274
     28          1           0        1.573168   -2.089865    0.580973
     29          1           0        1.459830   -2.720328   -1.063088
     30          1           0        3.178235    0.488054   -1.777797
     31          1           0        1.375052   -0.673118   -1.901779
     32          8           0        1.337809    1.761141    0.306665
     33          8           0        3.398835    2.410786    0.099188
     34          1           0        4.254795    2.160298   -0.256955
     35         29           0       -0.028684    0.301208   -0.001484
     36         17           0        0.003439   -0.568972    2.264341
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.515217   0.000000
     3  C    1.524384   2.379604   0.000000
     4  H    1.085691   2.144413   2.165866   0.000000
     5  H    1.084099   2.167348   2.180162   1.761015   0.000000
     6  C    2.412170   2.408244   1.545132   2.837614   3.361981
     7  H    2.188467   3.339601   1.084465   2.438325   2.695036
     8  H    2.162047   2.792341   1.084320   3.047994   2.420649
     9  N    2.374315   1.496683   2.425778   2.772569   3.326873
    10  H    2.159024   1.085650   2.775949   3.038008   2.423097
    11  H    2.181873   1.081592   3.339944   2.411211   2.683995
    12  H    3.182605   2.057096   3.097718   3.725703   4.008895
    13  C    3.333645   3.529127   2.549685   3.281721   4.355604
    14  H    3.281320   3.117520   2.184318   3.863129   4.095351
    15  O    3.839989   3.816730   3.475695   3.536763   4.912016
    16  O    4.157801   4.638228   3.071011   4.091729   5.060117
    17  H    4.149107   4.737574   2.820784   4.273444   4.926838
    18  C    5.119285   3.829243   5.951933   5.105736   5.755032
    19  C    6.621228   5.346507   7.453749   6.542487   7.237827
    20  C    7.048445   5.920084   7.737916   6.809306   7.811530
    21  H    7.199380   5.815247   7.930911   7.254275   7.800468
    22  H    7.017854   5.814050   8.013580   6.881636   7.522814
    23  C    6.363197   5.245173   6.787551   6.205578   7.247294
    24  H    8.113616   6.959674   8.755956   7.882589   8.883431
    25  H    6.958691   6.001351   7.744159   6.562034   7.706104
    26  C    6.485418   5.645676   6.756433   6.153917   7.464296
    27  N    5.032685   3.813115   5.516565   5.013294   5.875968
    28  H    4.662085   3.579423   5.676756   4.476024   5.253250
    29  H    4.905195   3.482587   5.739752   5.105695   5.420787
    30  H    7.051373   5.851736   7.333006   7.008905   7.941620
    31  H    5.202540   3.874484   5.507855   5.376864   6.028759
    32  O    5.669836   5.048909   5.838358   5.267641   6.692513
    33  O    7.731352   6.942483   7.962023   7.336990   8.717877
    34  H    8.366655   7.456930   8.655683   8.023626   9.322044
    35  Cu   3.736292   3.031250   4.015001   3.509944   4.750904
    36  Cl   3.733049   3.552235   4.647367   2.964671   4.474393
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.206635   0.000000
     8  H    2.152763   1.752679   0.000000
     9  N    1.484719   3.311402   2.973996   0.000000
    10  H    2.908440   3.825778   2.763000   2.116755   0.000000
    11  H    3.294067   4.194464   3.838774   2.123729   1.767300
    12  H    2.036723   4.050786   3.367600   1.008647   2.219704
    13  C    1.508351   2.630126   3.374974   2.442390   4.260024
    14  H    1.086412   2.803953   2.313215   2.121657   3.301685
    15  O    2.393181   3.604797   4.391395   2.679472   4.691374
    16  O    2.425449   2.729786   3.757716   3.659410   5.289993
    17  H    2.461771   2.399826   3.278199   3.890283   5.235346
    18  C    5.196586   6.788047   6.484062   3.747008   4.219226
    19  C    6.625282   8.267828   7.991915   5.201987   5.690845
    20  C    6.750601   8.426481   8.408777   5.478512   6.455655
    21  H    7.028164   8.811734   8.360972   5.603607   5.993152
    22  H    7.342648   8.811398   8.558506   5.901631   6.150050
    23  C    5.614316   7.461734   7.444049   4.471156   5.797519
    24  H    7.702230   9.443547   9.409933   6.456745   7.451063
    25  H    6.871039   8.337759   8.510211   5.659781   6.667849
    26  C    5.535882   7.239753   7.546109   4.689978   6.379062
    27  N    4.445397   6.290145   6.106305   3.148534   4.316318
    28  H    5.119793   6.424787   6.311028   3.732677   4.149799
    29  H    5.091424   6.677470   6.106913   3.608326   3.604727
    30  H    6.048799   8.048336   7.894371   4.960456   6.270568
    31  H    4.341287   6.359533   5.948869   3.082892   4.164822
    32  O    4.655560   6.210144   6.700025   4.024318   5.889918
    33  O    6.717599   8.374216   8.773875   5.963501   7.683620
    34  H    7.397371   9.139907   9.419669   6.530170   8.122563
    35  Cu   2.950198   4.568555   4.833779   2.075043   3.894101
    36  Cl   4.334211   4.968175   5.605594   3.571885   4.582279
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.627351   0.000000
    13  C    4.168386   3.066439   0.000000
    14  H    4.065649   2.173752   2.096132   0.000000
    15  O    4.164206   3.313821   1.218093   3.055915   0.000000
    16  O    5.358065   4.212663   1.304677   2.677000   2.170226
    17  H    5.590820   4.369343   1.906388   2.478275   2.995444
    18  C    3.074075   3.680299   5.628341   5.732566   5.060401
    19  C    4.557575   5.055719   6.928832   7.110859   6.224225
    20  C    5.214487   5.428569   6.721420   7.260352   5.816382
    21  H    5.130678   5.264131   7.431868   7.368268   6.805337
    22  H    4.899903   5.843426   7.677791   7.906152   6.972114
    23  C    4.784899   4.348660   5.509062   6.014977   4.633441
    24  H    6.273300   6.330132   7.622196   8.145589   6.685323
    25  H    5.221242   5.799114   6.717056   7.513468   5.732746
    26  C    5.297581   4.776461   5.028316   5.999492   3.960995
    27  N    3.391016   3.015441   4.648268   4.881866   3.995204
    28  H    2.655552   3.944587   5.476618   5.829868   4.876265
    29  H    2.804493   3.378294   5.799357   5.525202   5.445634
    30  H    5.500612   4.635606   5.989780   6.270255   5.198369
    31  H    3.655178   2.632225   4.719378   4.560936   4.254172
    32  O    4.833305   4.304092   3.961348   5.205647   2.825427
    33  O    6.577386   6.034907   6.056848   7.141976   4.936717
    34  H    7.028625   6.498351   6.855945   7.775709   5.774982
    35  Cu   2.935684   2.544852   2.772230   3.654011   2.018868
    36  Cl   2.978935   4.355890   4.127862   5.336596   3.411367
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.960361   0.000000
    18  C    6.928692   7.422796   0.000000
    19  C    8.208011   8.766778   1.519035   0.000000
    20  C    7.923960   8.608000   2.373095   1.523757   0.000000
    21  H    8.702657   9.209716   2.158927   1.087141   2.158247
    22  H    8.963499   9.518036   2.174300   1.084318   2.181984
    23  C    6.671506   7.349222   2.406373   2.384391   1.540366
    24  H    8.787925   9.491780   3.343010   2.191477   1.083508
    25  H    7.888777   8.623138   2.750972   2.157714   1.086593
    26  C    6.039285   6.839770   3.560113   3.713234   2.552956
    27  N    5.907515   6.467166   1.497699   2.393669   2.420028
    28  H    6.760597   7.280100   1.083106   2.157660   2.777561
    29  H    7.096790   7.463322   1.082794   2.196909   3.336512
    30  H    7.098911   7.733551   3.074644   2.860338   2.165064
    31  H    5.944351   6.406150   2.050016   2.876541   3.092618
    32  O    4.924048   5.763416   3.865455   4.418703   3.480740
    33  O    6.936446   7.786213   4.660838   4.483858   3.071597
    34  H    7.781911   8.602324   4.749622   4.277013   2.822154
    35  Cu   4.020944   4.669057   3.048780   4.225307   3.985885
    36  Cl   5.187840   5.831699   3.610081   4.642037   4.485341
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.761613   0.000000
    23  C    2.762060   3.352997   0.000000
    24  H    2.442648   2.685425   2.187336   0.000000
    25  H    3.045852   2.432550   2.175555   1.761040   0.000000
    26  C    4.232964   4.541708   1.504341   3.053460   2.645934
    27  N    2.815801   3.339443   1.485904   3.332904   2.905508
    28  H    3.043897   2.419822   2.964965   3.824505   2.724200
    29  H    2.438971   2.713783   3.257100   4.206499   3.807770
    30  H    2.824381   3.892466   1.087134   2.378751   3.031798
    31  H    2.936844   3.884950   2.026726   3.838966   3.772794
    32  O    5.035682   5.205088   2.385766   4.158671   3.384441
    33  O    4.931433   5.224019   2.425571   3.158752   3.081436
    34  H    4.590705   4.989499   2.469140   2.590303   3.004673
    35  Cu   4.840901   4.971673   2.942929   4.943824   3.993607
    36  Cl   5.594583   4.903266   4.221294   5.507666   3.939497
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.448845   0.000000
    28  H    3.778653   2.104978   0.000000
    29  H    4.465281   2.116951   1.764444   0.000000
    30  H    2.103294   2.114077   3.845219   3.709102   0.000000
    31  H    3.046164   1.008749   2.865394   2.213969   2.148293
    32  O    1.218085   2.682962   3.867931   4.687715   3.058251
    33  O    1.304828   3.666530   4.880680   5.607045   2.696041
    34  H    1.908993   3.901461   5.094814   5.681741   2.503665
    35  Cu   2.776281   2.073249   2.936395   3.531622   3.670767
    36  Cl   3.995473   3.556833   2.758785   4.221515   5.247429
                   31         32         33         34         35
    31  H    0.000000
    32  O    3.286979   0.000000
    33  O    4.196431   2.170924   0.000000
    34  H    4.361950   2.997632   0.960338   0.000000
    35  Cu   2.555564   2.023281   4.025958   4.676502   0.000000
    36  Cl   4.387337   3.323021   5.009546   5.646226   2.427387
                   36
    36  Cl   0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.83D-05
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.078976   -1.786301    0.545956
      2          6           0       -1.885064   -2.071010   -0.342523
      3          6           0       -3.885043   -0.783541   -0.271646
      4          1           0       -2.748077   -1.348949    1.482947
      5          1           0       -3.643068   -2.685510    0.766173
      6          6           0       -2.802459    0.063111   -0.977782
      7          1           0       -4.558657   -0.187798    0.334488
      8          1           0       -4.476912   -1.289004   -1.026595
      9          7           0       -1.554938   -0.741250   -0.944863
     10          1           0       -2.143998   -2.765397   -1.135880
     11          1           0       -1.029999   -2.451409    0.199697
     12          1           0       -1.249002   -0.881584   -1.895693
     13          6           0       -2.557959    1.393219   -0.309835
     14          1           0       -3.084447    0.277919   -2.004734
     15          8           0       -1.484017    1.687941    0.183662
     16          8           0       -3.526401    2.266454   -0.267860
     17          1           0       -4.334339    1.969104   -0.693432
     18          6           0        1.942176   -1.984972   -0.431615
     19          6           0        3.459959   -2.037471   -0.463941
     20          6           0        3.847924   -0.624714   -0.045091
     21          1           0        3.817297   -2.246082   -1.469260
     22          1           0        3.858029   -2.792289    0.205039
     23          6           0        2.806109    0.232433   -0.788496
     24          1           0        4.860397   -0.357691   -0.323638
     25          1           0        3.743912   -0.506766    1.030062
     26          6           0        2.463947    1.520089   -0.089990
     27          7           0        1.590857   -0.612724   -0.918041
     28          1           0        1.573061   -2.090180    0.581206
     29          1           0        1.459711   -2.720640   -1.062855
     30          1           0        3.178179    0.487708   -1.777565
     31          1           0        1.374973   -0.673428   -1.901546
     32          8           0        1.337780    1.760832    0.306897
     33          8           0        3.398818    2.410435    0.099421
     34          1           0        4.254773    2.159930   -0.256723
     35         29           0       -0.028743    0.300926   -0.001252
     36         17           0        0.003362   -0.569255    2.264573
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5792506      0.2496563      0.2131116
 Leave Link  202 at Thu Feb 24 17:42:04 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2185.0042159285 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2497
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.59D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     168
 GePol: Fraction of low-weight points (<1% of avg)   =       6.73%
 GePol: Cavity surface area                          =    331.872 Ang**2
 GePol: Cavity volume                                =    368.560 Ang**3
 Leave Link  301 at Thu Feb 24 17:42:04 2022, MaxMem=  1073741824 cpu:         0.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  2.57D-06  NBF=   484
 NBsUse=   482 1.00D-06 EigRej=  7.87D-07 NBFU=   482
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   480   480   480   480   480 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Thu Feb 24 17:42:05 2022, MaxMem=  1073741824 cpu:         3.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Feb 24 17:42:05 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-8375.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000077   -0.000021    0.000002 Ang=   0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Leave Link  401 at Thu Feb 24 17:42:07 2022, MaxMem=  1073741824 cpu:         3.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      736627 IEndB=      736627 NGot=  1073741824 MDV=  1073259494
 LenX=  1073259494 LenY=  1073021838
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    18705027.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.77D-15 for   2494.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.81D-15 for   2109    136.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for   2494.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.16D-12 for   2118   2053.
 E= -2902.32282238555    
 DIIS: error= 1.86D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2902.32282238555     IErMin= 1 ErrMin= 1.86D-04
 ErrMax= 1.86D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-05 BMatP= 4.36D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.473 Goal=   None    Shift=    0.000
 Gap=     0.474 Goal=   None    Shift=    0.000
 RMSDP=2.31D-05 MaxDP=1.81D-03              OVMax= 3.03D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.31D-05    CP:  1.00D+00
 E= -2902.32282511288     Delta-E=       -0.000002727325 Rises=F Damp=F
 DIIS: error= 5.01D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2902.32282511288     IErMin= 2 ErrMin= 5.01D-06
 ErrMax= 5.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 4.36D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.180D-01 0.102D+01
 Coeff:     -0.180D-01 0.102D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.35D-06 MaxDP=4.23D-04 DE=-2.73D-06 OVMax= 8.10D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.61D-06    CP:  1.00D+00  1.07D+00
 E= -2902.32282521689     Delta-E=       -0.000000104015 Rises=F Damp=F
 DIIS: error= 2.32D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2902.32282521689     IErMin= 3 ErrMin= 2.32D-06
 ErrMax= 2.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 1.92D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.336D-02-0.574D-02 0.101D+01
 Coeff:     -0.336D-02-0.574D-02 0.101D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.01D-06 MaxDP=4.22D-04 DE=-1.04D-07 OVMax= 2.84D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.29D-06    CP:  1.00D+00  1.08D+00  8.77D-01
 E= -2902.32282522349     Delta-E=       -0.000000006599 Rises=F Damp=F
 DIIS: error= 1.83D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.32282522349     IErMin= 4 ErrMin= 1.83D-06
 ErrMax= 1.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-08 BMatP= 2.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.207D-03-0.123D+00 0.565D+00 0.558D+00
 Coeff:      0.207D-03-0.123D+00 0.565D+00 0.558D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.47D-06 MaxDP=3.29D-04 DE=-6.60D-09 OVMax= 1.69D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.06D-07    CP:  1.00D+00  1.08D+00  1.12D+00  6.13D-01
 E= -2902.32282522802     Delta-E=       -0.000000004525 Rises=F Damp=F
 DIIS: error= 8.10D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.32282522802     IErMin= 5 ErrMin= 8.10D-07
 ErrMax= 8.10D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 2.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.265D-03-0.518D-01 0.183D+00 0.228D+00 0.641D+00
 Coeff:      0.265D-03-0.518D-01 0.183D+00 0.228D+00 0.641D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=4.76D-07 MaxDP=8.82D-05 DE=-4.52D-09 OVMax= 1.52D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.12D-07    CP:  1.00D+00  1.08D+00  1.09D+00  8.22D-01  1.10D+00
 E= -2902.32282522921     Delta-E=       -0.000000001192 Rises=F Damp=F
 DIIS: error= 7.94D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.32282522921     IErMin= 6 ErrMin= 7.94D-07
 ErrMax= 7.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-10 BMatP= 1.47D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.218D-05 0.300D-01-0.154D+00-0.141D+00 0.183D+00 0.108D+01
 Coeff:      0.218D-05 0.300D-01-0.154D+00-0.141D+00 0.183D+00 0.108D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=4.89D-07 MaxDP=7.02D-05 DE=-1.19D-09 OVMax= 2.90D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.13D-07    CP:  1.00D+00  1.08D+00  1.13D+00  9.15D-01  1.87D+00
                    CP:  1.85D+00
 E= -2902.32282523098     Delta-E=       -0.000000001775 Rises=F Damp=F
 DIIS: error= 6.97D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.32282523098     IErMin= 7 ErrMin= 6.97D-07
 ErrMax= 6.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-10 BMatP= 8.45D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-03 0.334D-01-0.130D+00-0.148D+00-0.241D+00 0.372D+00
 Coeff-Com:  0.111D+01
 Coeff:     -0.121D-03 0.334D-01-0.130D+00-0.148D+00-0.241D+00 0.372D+00
 Coeff:      0.111D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=5.82D-07 MaxDP=8.23D-05 DE=-1.78D-09 OVMax= 3.47D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.68D-08    CP:  1.00D+00  1.08D+00  1.12D+00  1.15D+00  2.59D+00
                    CP:  3.00D+00  1.80D+00
 E= -2902.32282523290     Delta-E=       -0.000000001913 Rises=F Damp=F
 DIIS: error= 6.04D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.32282523290     IErMin= 8 ErrMin= 6.04D-07
 ErrMax= 6.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-10 BMatP= 6.43D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.906D-04-0.273D-01 0.171D+00 0.138D+00-0.444D+00-0.156D+01
 Coeff-Com:  0.585D+00 0.214D+01
 Coeff:     -0.906D-04-0.273D-01 0.171D+00 0.138D+00-0.444D+00-0.156D+01
 Coeff:      0.585D+00 0.214D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.48D-06 MaxDP=2.28D-04 DE=-1.91D-09 OVMax= 9.57D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.12D-06    CP:  1.00D+00  1.08D+00  1.17D+00  1.60D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2902.32282523648     Delta-E=       -0.000000003582 Rises=F Damp=F
 DIIS: error= 3.47D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.32282523648     IErMin= 9 ErrMin= 3.47D-07
 ErrMax= 3.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-10 BMatP= 4.88D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.504D-04-0.470D-01 0.220D+00 0.215D+00-0.719D-01-0.132D+01
 Coeff-Com: -0.603D+00 0.135D+01 0.126D+01
 Coeff:      0.504D-04-0.470D-01 0.220D+00 0.215D+00-0.719D-01-0.132D+01
 Coeff:     -0.603D+00 0.135D+01 0.126D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.54D-06 MaxDP=2.36D-04 DE=-3.58D-09 OVMax= 9.98D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.31D-07    CP:  1.00D+00  1.07D+00  1.20D+00  2.14D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.20D+00
 E= -2902.32282523835     Delta-E=       -0.000000001873 Rises=F Damp=F
 DIIS: error= 1.53D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.32282523835     IErMin=10 ErrMin= 1.53D-07
 ErrMax= 1.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-11 BMatP= 2.23D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.480D-04-0.157D-01 0.602D-01 0.673D-01 0.792D-01-0.227D+00
 Coeff-Com: -0.466D+00 0.108D+00 0.634D+00 0.760D+00
 Coeff:      0.480D-04-0.157D-01 0.602D-01 0.673D-01 0.792D-01-0.227D+00
 Coeff:     -0.466D+00 0.108D+00 0.634D+00 0.760D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=4.30D-07 MaxDP=6.55D-05 DE=-1.87D-09 OVMax= 2.85D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.31D-08    CP:  1.00D+00  1.07D+00  1.21D+00  2.27D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.55D+00  1.29D+00
 E= -2902.32282523851     Delta-E=       -0.000000000155 Rises=F Damp=F
 DIIS: error= 1.15D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2902.32282523851     IErMin=11 ErrMin= 1.15D-07
 ErrMax= 1.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 5.34D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.266D-05 0.532D-02-0.261D-01-0.242D-01 0.159D-01 0.180D+00
 Coeff-Com:  0.359D-01-0.183D+00-0.132D+00 0.698D-01 0.106D+01
 Coeff:     -0.266D-05 0.532D-02-0.261D-01-0.242D-01 0.159D-01 0.180D+00
 Coeff:      0.359D-01-0.183D+00-0.132D+00 0.698D-01 0.106D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=7.83D-08 MaxDP=1.11D-05 DE=-1.55D-10 OVMax= 5.88D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.50D-08    CP:  1.00D+00  1.07D+00  1.21D+00  2.30D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.61D+00  1.34D+00
                    CP:  1.21D+00
 E= -2902.32282523849     Delta-E=        0.000000000014 Rises=F Damp=F
 DIIS: error= 1.01D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2902.32282523851     IErMin=12 ErrMin= 1.01D-07
 ErrMax= 1.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-12 BMatP= 1.02D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.126D-04 0.425D-02-0.162D-01-0.180D-01-0.203D-01 0.654D-01
 Coeff-Com:  0.124D+00-0.388D-01-0.169D+00-0.194D+00 0.648D-01 0.120D+01
 Coeff:     -0.126D-04 0.425D-02-0.162D-01-0.180D-01-0.203D-01 0.654D-01
 Coeff:      0.124D+00-0.388D-01-0.169D+00-0.194D+00 0.648D-01 0.120D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.22D-08 MaxDP=3.70D-06 DE= 1.36D-11 OVMax= 2.90D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.35D-09    CP:  1.00D+00  1.07D+00  1.21D+00  2.31D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.63D+00  1.37D+00
                    CP:  1.38D+00  1.76D+00
 E= -2902.32282523842     Delta-E=        0.000000000068 Rises=F Damp=F
 DIIS: error= 8.62D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=11 EnMin= -2902.32282523851     IErMin=13 ErrMin= 8.62D-08
 ErrMax= 8.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-12 BMatP= 7.04D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.411D-05-0.759D-02 0.369D-01 0.343D-01-0.230D-01-0.251D+00
 Coeff-Com: -0.524D-01 0.251D+00 0.193D+00-0.870D-01-0.147D+01-0.131D+00
 Coeff-Com:  0.250D+01
 Coeff:      0.411D-05-0.759D-02 0.369D-01 0.343D-01-0.230D-01-0.251D+00
 Coeff:     -0.524D-01 0.251D+00 0.193D+00-0.870D-01-0.147D+01-0.131D+00
 Coeff:      0.250D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=6.93D-08 MaxDP=6.94D-06 DE= 6.82D-11 OVMax= 8.15D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.83D-08    CP:  1.00D+00  1.07D+00  1.21D+00  2.32D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.67D+00  1.44D+00
                    CP:  1.86D+00  3.00D+00  3.00D+00
 E= -2902.32282523859     Delta-E=       -0.000000000163 Rises=F Damp=F
 DIIS: error= 4.70D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2902.32282523859     IErMin=14 ErrMin= 4.70D-08
 ErrMax= 4.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-12 BMatP= 5.14D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.953D-05-0.581D-02 0.254D-01 0.250D-01 0.321D-02-0.145D+00
 Coeff-Com: -0.951D-01 0.123D+00 0.187D+00 0.863D-01-0.649D+00-0.817D+00
 Coeff-Com:  0.108D+01 0.118D+01
 Coeff:      0.953D-05-0.581D-02 0.254D-01 0.250D-01 0.321D-02-0.145D+00
 Coeff:     -0.951D-01 0.123D+00 0.187D+00 0.863D-01-0.649D+00-0.817D+00
 Coeff:      0.108D+01 0.118D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=4.96D-08 MaxDP=5.00D-06 DE=-1.63D-10 OVMax= 6.12D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.58D-08    CP:  1.00D+00  1.07D+00  1.21D+00  2.33D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.69D+00  1.49D+00
                    CP:  2.28D+00  3.00D+00  3.00D+00  2.46D+00
 E= -2902.32282523859     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 1.92D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2902.32282523859     IErMin=15 ErrMin= 1.92D-08
 ErrMax= 1.92D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-13 BMatP= 2.12D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.188D-05 0.116D-02-0.672D-02-0.593D-02 0.134D-01 0.554D-01
 Coeff-Com: -0.107D-01-0.712D-01-0.104D-01 0.743D-01 0.402D+00-0.269D+00
 Coeff-Com: -0.685D+00 0.444D+00 0.107D+01
 Coeff:      0.188D-05 0.116D-02-0.672D-02-0.593D-02 0.134D-01 0.554D-01
 Coeff:     -0.107D-01-0.712D-01-0.104D-01 0.743D-01 0.402D+00-0.269D+00
 Coeff:     -0.685D+00 0.444D+00 0.107D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.72D-08 MaxDP=3.73D-06 DE=-9.09D-13 OVMax= 3.20D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.28D-09    CP:  1.00D+00  1.07D+00  1.22D+00  2.33D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.71D+00  1.51D+00
                    CP:  2.47D+00  3.00D+00  3.00D+00  3.00D+00  1.46D+00
 E= -2902.32282523858     Delta-E=        0.000000000009 Rises=F Damp=F
 DIIS: error= 7.60D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2902.32282523859     IErMin=16 ErrMin= 7.60D-09
 ErrMax= 7.60D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-13 BMatP= 6.25D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.152D-05 0.176D-02-0.824D-02-0.799D-02 0.490D-02 0.520D-01
 Coeff-Com:  0.200D-01-0.563D-01-0.454D-01 0.696D-02 0.298D+00 0.805D-01
 Coeff-Com: -0.492D+00-0.102D+00 0.391D+00 0.857D+00
 Coeff:     -0.152D-05 0.176D-02-0.824D-02-0.799D-02 0.490D-02 0.520D-01
 Coeff:      0.200D-01-0.563D-01-0.454D-01 0.696D-02 0.298D+00 0.805D-01
 Coeff:     -0.492D+00-0.102D+00 0.391D+00 0.857D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=7.97D-09 MaxDP=1.44D-06 DE= 9.09D-12 OVMax= 7.81D-07

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.17D-09    CP:  1.00D+00  1.07D+00  1.22D+00  2.33D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.71D+00  1.52D+00
                    CP:  2.52D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.57D+00
 E= -2902.32282523856     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 3.34D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -2902.32282523859     IErMin=17 ErrMin= 3.34D-09
 ErrMax= 3.34D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-14 BMatP= 1.29D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.928D-06 0.455D-03-0.189D-02-0.197D-02-0.628D-03 0.908D-02
 Coeff-Com:  0.103D-01-0.825D-02-0.156D-01-0.118D-01 0.393D-01 0.806D-01
 Coeff-Com: -0.592D-01-0.124D+00-0.501D-01 0.331D+00 0.802D+00
 Coeff:     -0.928D-06 0.455D-03-0.189D-02-0.197D-02-0.628D-03 0.908D-02
 Coeff:      0.103D-01-0.825D-02-0.156D-01-0.118D-01 0.393D-01 0.806D-01
 Coeff:     -0.592D-01-0.124D+00-0.501D-01 0.331D+00 0.802D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.70D-09 MaxDP=2.29D-07 DE= 1.46D-11 OVMax= 1.73D-07

 Error on total polarization charges =  0.01465
 SCF Done:  E(UBHandHLYP) =  -2902.32282524     A.U. after   17 cycles
            NFock= 17  Conv=0.17D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.892803110208D+03 PE=-1.123306414145D+04 EE= 3.252933990074D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Feb 24 17:59:25 2022, MaxMem=  1073741824 cpu:      4151.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   482
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    482 NOA=    85 NOB=    84 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.12289624D+03


 **** Warning!!: The largest beta MO coefficient is  0.12015126D+03

 Leave Link  801 at Thu Feb 24 17:59:25 2022, MaxMem=  1073741824 cpu:         0.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Thu Feb 24 17:59:26 2022, MaxMem=  1073741824 cpu:         2.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Feb 24 17:59:27 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     244
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Feb 24 18:35:46 2022, MaxMem=  1073741824 cpu:      8716.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740496 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.72D-14 1.00D-09 XBig12= 1.54D+02 2.36D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.72D-14 1.00D-09 XBig12= 1.14D+01 9.07D-01.
    108 vectors produced by pass  2 Test12= 6.72D-14 1.00D-09 XBig12= 3.02D-01 1.09D-01.
    108 vectors produced by pass  3 Test12= 6.72D-14 1.00D-09 XBig12= 3.97D-03 5.59D-03.
    108 vectors produced by pass  4 Test12= 6.72D-14 1.00D-09 XBig12= 4.48D-05 7.27D-04.
    108 vectors produced by pass  5 Test12= 6.72D-14 1.00D-09 XBig12= 3.56D-07 4.86D-05.
    108 vectors produced by pass  6 Test12= 6.72D-14 1.00D-09 XBig12= 2.60D-09 3.17D-06.
     42 vectors produced by pass  7 Test12= 6.72D-14 1.00D-09 XBig12= 1.90D-11 2.77D-07.
      3 vectors produced by pass  8 Test12= 6.72D-14 1.00D-09 XBig12= 1.50D-13 2.74D-08.
      3 vectors produced by pass  9 Test12= 6.72D-14 1.00D-09 XBig12= 4.06D-15 3.87D-09.
      1 vectors produced by pass 10 Test12= 6.72D-14 1.00D-09 XBig12= 8.69D-16 2.36D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   805 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      204.60 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Feb 24 21:10:45 2022, MaxMem=  1073741824 cpu:     37193.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     244
 Leave Link  701 at Thu Feb 24 21:11:26 2022, MaxMem=  1073741824 cpu:       162.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Feb 24 21:11:26 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Feb 24 21:37:33 2022, MaxMem=  1073741824 cpu:      6265.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.35210903D-01-1.53534948D+00-6.71539413D+00
 Polarizability= 2.31147785D+02-3.52068132D-01 2.00663009D+02
                 1.92416539D+00 1.34297920D+00 1.81997853D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000001069    0.000001543   -0.000001490
      2        6           0.000000272   -0.000000333    0.000000912
      3        6           0.000000028   -0.000000421   -0.000004877
      4        1          -0.000002443    0.000003709   -0.000002001
      5        1          -0.000001261    0.000001975   -0.000000255
      6        6           0.000000908   -0.000001820   -0.000005186
      7        1          -0.000001050    0.000000887   -0.000007265
      8        1           0.000001123   -0.000002195   -0.000004608
      9        7           0.000000944   -0.000001689   -0.000001754
     10        1           0.000001470   -0.000002133    0.000002073
     11        1          -0.000000559    0.000001036    0.000002960
     12        1           0.000002157   -0.000003849   -0.000000953
     13        6          -0.000000294   -0.000000279   -0.000007917
     14        1           0.000002259   -0.000004224   -0.000006183
     15        8          -0.000000987    0.000000959   -0.000007141
     16        8          -0.000000417   -0.000000370   -0.000011293
     17        1           0.000000259   -0.000001437   -0.000011853
     18        6           0.000000413   -0.000000025    0.000006132
     19        6           0.000000411    0.000000114    0.000008411
     20        6          -0.000000327    0.000001050    0.000005785
     21        1           0.000001886   -0.000002127    0.000009399
     22        1          -0.000000445    0.000001681    0.000010690
     23        6           0.000000661   -0.000000647    0.000002278
     24        1          -0.000000012    0.000000618    0.000006575
     25        1          -0.000001909    0.000003539    0.000005303
     26        6          -0.000000645    0.000000843   -0.000001066
     27        7           0.000000868   -0.000001217    0.000002539
     28        1          -0.000001025    0.000002253    0.000005840
     29        1           0.000001343   -0.000001483    0.000007065
     30        1           0.000001931   -0.000002877    0.000002315
     31        1           0.000002373   -0.000003291    0.000002318
     32        8          -0.000001123    0.000001639   -0.000003308
     33        8          -0.000000974    0.000001373   -0.000001769
     34        1          -0.000000503    0.000000657    0.000000011
     35       29          -0.000000663    0.000000697   -0.000001796
     36       17          -0.000003600    0.000005844    0.000000108
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000011853 RMS     0.000003518
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Feb 24 21:37:33 2022, MaxMem=  1073741824 cpu:         0.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000000222 RMS     0.000000035
 Search for a local minimum.
 Step number   2 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .35393D-07 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.43D-08 DEPred=-3.46D-08 R= 9.91D-01
 Trust test= 9.91D-01 RLast= 5.72D-03 DXMaxT set to 3.00D-01
 ITU=  0  0
     Eigenvalues ---    0.00108   0.00146   0.00256   0.00303   0.00389
     Eigenvalues ---    0.00409   0.00421   0.00525   0.01061   0.01258
     Eigenvalues ---    0.01322   0.01442   0.01526   0.01646   0.01833
     Eigenvalues ---    0.01888   0.02084   0.02273   0.02587   0.03070
     Eigenvalues ---    0.03348   0.03478   0.03508   0.03608   0.03838
     Eigenvalues ---    0.04225   0.04258   0.04287   0.04336   0.04381
     Eigenvalues ---    0.04421   0.04457   0.04533   0.04661   0.04767
     Eigenvalues ---    0.04913   0.05002   0.05015   0.05197   0.05471
     Eigenvalues ---    0.05674   0.05891   0.06320   0.06437   0.06537
     Eigenvalues ---    0.06576   0.06767   0.06935   0.07006   0.07190
     Eigenvalues ---    0.07249   0.08252   0.09025   0.09253   0.09658
     Eigenvalues ---    0.09787   0.10324   0.10438   0.12679   0.15413
     Eigenvalues ---    0.17356   0.17657   0.17994   0.18249   0.21518
     Eigenvalues ---    0.22065   0.22962   0.23621   0.24613   0.24977
     Eigenvalues ---    0.25516   0.25957   0.28342   0.28586   0.29613
     Eigenvalues ---    0.30426   0.30826   0.31088   0.31939   0.32300
     Eigenvalues ---    0.35653   0.35716   0.35898   0.35900   0.35916
     Eigenvalues ---    0.36055   0.36204   0.36475   0.36649   0.36666
     Eigenvalues ---    0.36785   0.36799   0.37113   0.37336   0.47663
     Eigenvalues ---    0.47791   0.50430   0.51253   0.55562   0.55744
     Eigenvalues ---    0.81018   0.82568
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     2    1
 RFO step:  Lambda=-1.38963719D-12.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  3.43D-08 SmlDif=  1.00D-05
 RMS Error=  0.2389044386D-06 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.99666    0.00334
 Iteration  1 RMS(Cart)=  0.00000997 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ITry= 1 IFail=0 DXMaxC= 4.92D-05 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86334   0.00000   0.00000   0.00000   0.00000   2.86334
    R2        2.88067   0.00000   0.00000   0.00000   0.00000   2.88067
    R3        2.05166   0.00000   0.00000   0.00000   0.00000   2.05166
    R4        2.04865   0.00000   0.00000   0.00000   0.00000   2.04865
    R5        2.82832   0.00000   0.00000   0.00000   0.00000   2.82832
    R6        2.05158   0.00000   0.00000   0.00000   0.00000   2.05158
    R7        2.04391   0.00000   0.00000   0.00000   0.00000   2.04391
    R8        2.91988   0.00000   0.00000   0.00000   0.00000   2.91988
    R9        2.04934   0.00000   0.00000   0.00000   0.00000   2.04934
   R10        2.04907   0.00000   0.00000   0.00000   0.00000   2.04907
   R11        2.80571   0.00000   0.00000   0.00000   0.00000   2.80571
   R12        2.85037   0.00000   0.00000   0.00000   0.00000   2.85037
   R13        2.05302   0.00000   0.00000   0.00000   0.00000   2.05302
   R14        1.90607   0.00000   0.00000   0.00000   0.00000   1.90607
   R15        3.92126   0.00000   0.00000   0.00000   0.00000   3.92126
   R16        2.30186   0.00000   0.00000   0.00000   0.00000   2.30186
   R17        2.46548   0.00000   0.00000   0.00000   0.00000   2.46548
   R18        3.81511   0.00000   0.00000   0.00000   0.00000   3.81511
   R19        1.81482   0.00000   0.00000   0.00000   0.00000   1.81482
   R20        2.87056   0.00000   0.00000   0.00000   0.00000   2.87056
   R21        2.83024   0.00000   0.00000   0.00000   0.00000   2.83024
   R22        2.04677   0.00000   0.00000   0.00000   0.00000   2.04677
   R23        2.04618   0.00000   0.00000   0.00000   0.00000   2.04618
   R24        2.87948   0.00000   0.00000   0.00000   0.00000   2.87948
   R25        2.05440   0.00000   0.00000   0.00000   0.00000   2.05440
   R26        2.04906   0.00000   0.00000   0.00000   0.00000   2.04906
   R27        2.91087   0.00000   0.00000   0.00000   0.00000   2.91087
   R28        2.04753   0.00000   0.00000   0.00000   0.00000   2.04753
   R29        2.05336   0.00000   0.00000   0.00000   0.00000   2.05336
   R30        2.84279   0.00000   0.00000   0.00000   0.00000   2.84279
   R31        2.80795   0.00000   0.00000   0.00000   0.00000   2.80795
   R32        2.05438   0.00000   0.00000   0.00000   0.00000   2.05438
   R33        2.30185   0.00000   0.00000   0.00000   0.00000   2.30185
   R34        2.46577   0.00000   0.00000   0.00000   0.00000   2.46577
   R35        1.90626   0.00000   0.00000   0.00000   0.00000   1.90626
   R36        3.91787   0.00000   0.00000   0.00000   0.00000   3.91788
   R37        3.82345   0.00000   0.00000   0.00000   0.00000   3.82345
   R38        1.81478   0.00000   0.00000   0.00000   0.00000   1.81478
   R39        4.58710   0.00000   0.00000   0.00000   0.00000   4.58710
    A1        1.79852   0.00000   0.00000   0.00000   0.00000   1.79851
    A2        1.91941   0.00000   0.00000   0.00000   0.00000   1.91941
    A3        1.95331   0.00000   0.00000   0.00000   0.00000   1.95331
    A4        1.93806   0.00000   0.00000   0.00000   0.00000   1.93806
    A5        1.95998   0.00000   0.00000   0.00000   0.00000   1.95998
    A6        1.89379   0.00000   0.00000   0.00000   0.00000   1.89379
    A7        1.81609   0.00000   0.00000   0.00000   0.00000   1.81609
    A8        1.93987   0.00000   0.00000   0.00000   0.00000   1.93987
    A9        1.97692   0.00000   0.00000   0.00000   0.00000   1.97692
   A10        1.90369   0.00000   0.00000   0.00000   0.00000   1.90369
   A11        1.91756   0.00000   0.00000   0.00000   0.00000   1.91756
   A12        1.90705   0.00000   0.00000   0.00000   0.00000   1.90705
   A13        1.80809   0.00000   0.00000   0.00000   0.00000   1.80809
   A14        1.97147   0.00000   0.00000   0.00000   0.00000   1.97147
   A15        1.93416   0.00000   0.00000   0.00000   0.00000   1.93416
   A16        1.97102   0.00000   0.00000   0.00000   0.00000   1.97102
   A17        1.89619   0.00000   0.00000   0.00000   0.00000   1.89619
   A18        1.88197   0.00000   0.00000   0.00000   0.00000   1.88197
   A19        1.85638   0.00000   0.00000   0.00000   0.00000   1.85638
   A20        1.97620   0.00000   0.00000   0.00000   0.00000   1.97620
   A21        1.93743   0.00000   0.00000   0.00000   0.00000   1.93743
   A22        1.90892   0.00000   0.00000   0.00000   0.00000   1.90892
   A23        1.92428   0.00000   0.00000   0.00000   0.00000   1.92428
   A24        1.86117   0.00000   0.00000   0.00000   0.00000   1.86117
   A25        1.88066   0.00000   0.00000   0.00000   0.00000   1.88066
   A26        1.89934   0.00000   0.00000   0.00000   0.00000   1.89934
   A27        2.01025   0.00000   0.00000   0.00000   0.00000   2.01025
   A28        1.88529   0.00000   0.00000   0.00000   0.00000   1.88529
   A29        1.93476   0.00000   0.00000   0.00000   0.00000   1.93476
   A30        1.84987   0.00000   0.00000   0.00000   0.00000   1.84987
   A31        2.13612   0.00000   0.00000   0.00000   0.00000   2.13612
   A32        2.07618   0.00000   0.00000   0.00000   0.00000   2.07618
   A33        2.07084   0.00000   0.00000   0.00000   0.00000   2.07084
   A34        2.01772   0.00000   0.00000   0.00000   0.00000   2.01772
   A35        1.98557   0.00000   0.00000   0.00000   0.00000   1.98557
   A36        1.83292   0.00000   0.00000   0.00000   0.00000   1.83292
   A37        1.93591   0.00000   0.00000   0.00000   0.00000   1.93591
   A38        1.99250   0.00000   0.00000   0.00000   0.00000   1.99250
   A39        1.88890   0.00000   0.00000   0.00000   0.00000   1.88890
   A40        1.90567   0.00000   0.00000   0.00000   0.00000   1.90567
   A41        1.90424   0.00000   0.00000   0.00000   0.00000   1.90424
   A42        1.78903   0.00000   0.00000   0.00000   0.00000   1.78903
   A43        1.93343   0.00000   0.00000   0.00000   0.00000   1.93343
   A44        1.95815   0.00000   0.00000   0.00000   0.00000   1.95815
   A45        1.92667   0.00000   0.00000   0.00000   0.00000   1.92667
   A46        1.96314   0.00000   0.00000   0.00000   0.00000   1.96314
   A47        1.89260   0.00000   0.00000   0.00000   0.00000   1.89260
   A48        1.78345   0.00000   0.00000   0.00000   0.00000   1.78345
   A49        1.97767   0.00000   0.00000   0.00000   0.00000   1.97767
   A50        1.92650   0.00000   0.00000   0.00000   0.00000   1.92650
   A51        1.95066   0.00000   0.00000   0.00000   0.00000   1.95066
   A52        1.93092   0.00000   0.00000   0.00000   0.00000   1.93092
   A53        1.89343   0.00000   0.00000   0.00000   0.00000   1.89343
   A54        1.98892   0.00000   0.00000   0.00000   0.00000   1.98892
   A55        1.85326   0.00000   0.00000   0.00000   0.00000   1.85326
   A56        1.91587   0.00000   0.00000   0.00000   0.00000   1.91587
   A57        1.91911   0.00000   0.00000   0.00000   0.00000   1.91911
   A58        1.87475   0.00000   0.00000   0.00000   0.00000   1.87475
   A59        1.91150   0.00000   0.00000   0.00000   0.00000   1.91150
   A60        2.13028   0.00000   0.00000   0.00000   0.00000   2.13028
   A61        2.08117   0.00000   0.00000   0.00000   0.00000   2.08117
   A62        2.07173   0.00000   0.00000   0.00000   0.00000   2.07173
   A63        1.87652   0.00000   0.00000   0.00000   0.00000   1.87652
   A64        1.88780   0.00000   0.00000   0.00000   0.00000   1.88780
   A65        2.03018   0.00000   0.00000   0.00000   0.00000   2.03018
   A66        1.86948   0.00000   0.00000   0.00000   0.00000   1.86948
   A67        1.92804   0.00000   0.00000   0.00000   0.00000   1.92804
   A68        1.86551   0.00000   0.00000   0.00000   0.00000   1.86551
   A69        2.01773   0.00000   0.00000   0.00000   0.00000   2.01773
   A70        1.98971   0.00000   0.00000   0.00000   0.00000   1.98971
   A71        1.42683   0.00000   0.00000   0.00000   0.00000   1.42683
   A72        1.72354   0.00000   0.00000   0.00000   0.00000   1.72354
   A73        2.76091   0.00000   0.00000   0.00000   0.00000   2.76091
   A74        1.82777   0.00000   0.00000   0.00000   0.00000   1.82777
   A75        2.70542   0.00000   0.00000   0.00000   0.00000   2.70541
   A76        1.54797   0.00000   0.00000   0.00000   0.00000   1.54797
   A77        1.74196   0.00000   0.00000   0.00000   0.00000   1.74196
   A78        1.42802   0.00000   0.00000   0.00000   0.00000   1.42802
   A79        1.81776   0.00000   0.00000   0.00000   0.00000   1.81775
   A80        1.67857   0.00000   0.00000   0.00000   0.00000   1.67857
    D1        0.67380   0.00000   0.00000   0.00000   0.00000   0.67380
    D2       -1.37275   0.00000   0.00000   0.00000   0.00000  -1.37275
    D3        2.75556   0.00000   0.00000   0.00000   0.00000   2.75556
    D4       -1.39354   0.00000   0.00000   0.00000   0.00000  -1.39355
    D5        2.84308   0.00000   0.00000   0.00000   0.00000   2.84308
    D6        0.68821   0.00000   0.00000   0.00000   0.00000   0.68821
    D7        2.78335   0.00000   0.00000   0.00000   0.00000   2.78335
    D8        0.73679   0.00000   0.00000   0.00000   0.00000   0.73679
    D9       -1.41808   0.00000   0.00000   0.00000   0.00000  -1.41808
   D10       -0.62090   0.00000   0.00000   0.00000  -0.00001  -0.62090
   D11       -2.75950   0.00000   0.00000  -0.00001  -0.00001  -2.75950
   D12        1.40978   0.00000   0.00000  -0.00001  -0.00001   1.40977
   D13        1.43338   0.00000   0.00000   0.00000   0.00000   1.43337
   D14       -0.70522   0.00000   0.00000  -0.00001  -0.00001  -0.70523
   D15       -2.81913   0.00000   0.00000  -0.00001  -0.00001  -2.81914
   D16       -2.72589   0.00000   0.00000   0.00000   0.00000  -2.72589
   D17        1.41870   0.00000   0.00000  -0.00001  -0.00001   1.41869
   D18       -0.69521   0.00000   0.00000  -0.00001  -0.00001  -0.69522
   D19       -0.46707   0.00000   0.00000   0.00001   0.00001  -0.46707
   D20       -2.50722   0.00000   0.00000   0.00001   0.00001  -2.50721
   D21        1.70240   0.00000   0.00000   0.00000   0.00000   1.70240
   D22        1.60442   0.00000   0.00000   0.00001   0.00001   1.60443
   D23       -0.43572   0.00000   0.00000   0.00001   0.00001  -0.43571
   D24       -2.50929   0.00000   0.00000   0.00000   0.00000  -2.50928
   D25       -2.58880   0.00000   0.00000   0.00001   0.00001  -2.58879
   D26        1.65425   0.00000   0.00000   0.00001   0.00001   1.65425
   D27       -0.41932   0.00000   0.00000   0.00000   0.00000  -0.41932
   D28        0.34136   0.00000   0.00000   0.00001   0.00001   0.34137
   D29       -1.75561   0.00000   0.00000   0.00001   0.00001  -1.75561
   D30        2.43484   0.00000   0.00000   0.00001   0.00001   2.43485
   D31        2.48026   0.00000   0.00000   0.00001   0.00001   2.48027
   D32        0.38328   0.00000   0.00000   0.00001   0.00001   0.38329
   D33       -1.70944   0.00000   0.00000   0.00001   0.00001  -1.70943
   D34       -1.71591   0.00000   0.00000   0.00001   0.00001  -1.71590
   D35        2.47030   0.00000   0.00000   0.00001   0.00001   2.47031
   D36        0.37757   0.00000   0.00000   0.00001   0.00001   0.37758
   D37        0.07541   0.00000   0.00000  -0.00001  -0.00001   0.07541
   D38        2.12469   0.00000   0.00000  -0.00001  -0.00001   2.12468
   D39       -2.13889   0.00000   0.00000  -0.00001  -0.00001  -2.13890
   D40        2.21541   0.00000   0.00000  -0.00001  -0.00001   2.21540
   D41       -2.01851   0.00000   0.00000  -0.00001  -0.00001  -2.01852
   D42        0.00110   0.00000   0.00000  -0.00001  -0.00001   0.00109
   D43       -2.02658   0.00000   0.00000  -0.00001  -0.00001  -2.02659
   D44        0.02269   0.00000   0.00000  -0.00001  -0.00001   0.02268
   D45        2.04230   0.00000   0.00000  -0.00001  -0.00001   2.04229
   D46        2.04435   0.00000   0.00000   0.00000   0.00000   2.04435
   D47       -1.10800   0.00000   0.00000   0.00000   0.00000  -1.10800
   D48       -0.02241   0.00000   0.00000   0.00000   0.00000  -0.02241
   D49        3.10842   0.00000   0.00000   0.00000   0.00000   3.10842
   D50       -2.10307   0.00000   0.00000   0.00000   0.00000  -2.10306
   D51        1.02776   0.00000   0.00000   0.00000   0.00000   1.02776
   D52       -2.13059   0.00000   0.00000   0.00001   0.00001  -2.13058
   D53        1.45201   0.00000   0.00000   0.00001   0.00001   1.45203
   D54        3.01999   0.00000   0.00000   0.00002   0.00002   3.02001
   D55       -0.41948   0.00000   0.00000   0.00001   0.00001  -0.41947
   D56        0.01023   0.00000   0.00000   0.00001   0.00001   0.01023
   D57       -2.69036   0.00000   0.00000   0.00001   0.00001  -2.69034
   D58       -1.12238   0.00000   0.00000   0.00001   0.00002  -1.12236
   D59        1.72134   0.00000   0.00000   0.00001   0.00001   1.72135
   D60        2.05171   0.00000   0.00000   0.00001   0.00001   2.05172
   D61       -0.64887   0.00000   0.00000   0.00001   0.00001  -0.64886
   D62        0.91911   0.00000   0.00000   0.00002   0.00002   0.91912
   D63       -2.52037   0.00000   0.00000   0.00001   0.00001  -2.52035
   D64        0.03257   0.00000   0.00000   0.00001   0.00001   0.03258
   D65       -3.09829   0.00000   0.00000   0.00001   0.00001  -3.09828
   D66       -0.01157   0.00000   0.00000   0.00000   0.00000  -0.01158
   D67        3.11966   0.00000   0.00000   0.00000   0.00000   3.11966
   D68       -0.02341   0.00000   0.00000  -0.00001  -0.00001  -0.02342
   D69        1.60029   0.00000   0.00000   0.00000   0.00000   1.60029
   D70        2.77494   0.00000   0.00000  -0.00001   0.00000   2.77493
   D71       -1.83201   0.00000   0.00000  -0.00001  -0.00001  -1.83202
   D72        0.63951   0.00000   0.00000   0.00000   0.00000   0.63951
   D73       -1.41587   0.00000   0.00000   0.00000   0.00000  -1.41587
   D74        2.74951   0.00000   0.00000   0.00000   0.00000   2.74951
   D75       -1.39719   0.00000   0.00000   0.00000   0.00000  -1.39719
   D76        2.83061   0.00000   0.00000   0.00000   0.00000   2.83061
   D77        0.71281   0.00000   0.00000   0.00000   0.00000   0.71281
   D78        2.72620   0.00000   0.00000   0.00000   0.00000   2.72620
   D79        0.67081   0.00000   0.00000   0.00000   0.00000   0.67081
   D80       -1.44699   0.00000   0.00000   0.00000   0.00000  -1.44699
   D81       -0.32220   0.00000   0.00000   0.00000   0.00000  -0.32220
   D82        1.69120   0.00000   0.00000   0.00000   0.00000   1.69120
   D83       -2.49372   0.00000   0.00000   0.00000   0.00000  -2.49372
   D84        1.74647   0.00000   0.00000   0.00000   0.00000   1.74647
   D85       -2.52332   0.00000   0.00000   0.00000   0.00000  -2.52332
   D86       -0.42505   0.00000   0.00000   0.00000   0.00000  -0.42505
   D87       -2.46591   0.00000   0.00000   0.00000   0.00000  -2.46591
   D88       -0.45251   0.00000   0.00000   0.00000   0.00000  -0.45251
   D89        1.64576   0.00000   0.00000   0.00000   0.00000   1.64576
   D90       -0.69909   0.00000   0.00000   0.00000   0.00000  -0.69909
   D91       -2.80055   0.00000   0.00000   0.00000   0.00000  -2.80055
   D92        1.35512   0.00000   0.00000   0.00000   0.00000   1.35512
   D93        1.36108   0.00000   0.00000   0.00000   0.00000   1.36109
   D94       -0.74038   0.00000   0.00000   0.00000   0.00000  -0.74038
   D95       -2.86789   0.00000   0.00000   0.00000   0.00000  -2.86789
   D96       -2.80565   0.00000   0.00000   0.00000   0.00000  -2.80565
   D97        1.37607   0.00000   0.00000   0.00000   0.00000   1.37607
   D98       -0.75145   0.00000   0.00000   0.00000   0.00000  -0.75144
   D99        2.62711   0.00000   0.00000   0.00000   0.00000   2.62711
   D100       0.51197   0.00000   0.00000   0.00000   0.00000   0.51197
   D101      -1.55272   0.00000   0.00000   0.00000   0.00000  -1.55272
   D102      -1.53591   0.00000   0.00000   0.00000   0.00000  -1.53591
   D103       2.63213   0.00000   0.00000   0.00000   0.00000   2.63213
   D104       0.56744   0.00000   0.00000   0.00000   0.00000   0.56744
   D105       0.57606   0.00000   0.00000   0.00000   0.00000   0.57606
   D106      -1.53908   0.00000   0.00000   0.00000   0.00000  -1.53908
   D107       2.67942   0.00000   0.00000   0.00000   0.00000   2.67942
   D108      -2.05790   0.00000   0.00000  -0.00001   0.00000  -2.05790
   D109       1.08361   0.00000   0.00000   0.00000   0.00000   1.08360
   D110       0.02021   0.00000   0.00000   0.00000   0.00000   0.02021
   D111      -3.12147   0.00000   0.00000   0.00000   0.00000  -3.12148
   D112       2.09906   0.00000   0.00000  -0.00001   0.00000   2.09906
   D113      -1.04262   0.00000   0.00000   0.00000   0.00000  -1.04263
   D114      -0.12110   0.00000   0.00000   0.00000   0.00000  -0.12110
   D115      -2.14660   0.00000   0.00000   0.00000   0.00000  -2.14660
   D116       2.11093   0.00000   0.00000   0.00000   0.00000   2.11094
   D117      -2.28051   0.00000   0.00000   0.00000   0.00000  -2.28051
   D118       1.97718   0.00000   0.00000   0.00000   0.00000   1.97718
   D119      -0.04847   0.00000   0.00000   0.00000   0.00000  -0.04847
   D120       1.94647   0.00000   0.00000   0.00000   0.00000   1.94647
   D121      -0.07902   0.00000   0.00000   0.00000   0.00000  -0.07902
   D122      -2.10467   0.00000   0.00000   0.00000   0.00000  -2.10467
   D123       0.02122   0.00000   0.00000   0.00001   0.00000   0.02122
   D124      -3.12029   0.00000   0.00000   0.00001   0.00000  -3.12028
   D125       0.02252   0.00000   0.00000   0.00000   0.00000   0.02252
   D126      -3.11916   0.00000   0.00000   0.00000   0.00000  -3.11916
   D127      -1.33447   0.00000   0.00000   0.00000   0.00000  -1.33447
   D128      -2.89193   0.00000   0.00000   0.00000   0.00000  -2.89193
   D129       2.19192   0.00000   0.00000   0.00000   0.00000   2.19193
   D130       0.54522   0.00000   0.00000   0.00001   0.00000   0.54522
   D131       2.80383   0.00000   0.00000   0.00000   0.00000   2.80384
   D132       1.24637   0.00000   0.00000   0.00000   0.00000   1.24637
   D133       0.04704   0.00000   0.00000   0.00000   0.00000   0.04704
   D134      -1.59966   0.00000   0.00000   0.00000   0.00000  -1.59966
   D135       0.77571   0.00000   0.00000   0.00001   0.00000   0.77572
   D136      -0.78175   0.00000   0.00000   0.00000   0.00000  -0.78175
   D137      -1.98108   0.00000   0.00000   0.00001   0.00000  -1.98108
   D138       2.65541   0.00000   0.00000   0.00001   0.00000   2.65541
   D139      -1.66437   0.00000   0.00000  -0.00001  -0.00001  -1.66438
   D140      -2.77592   0.00000   0.00001  -0.00001   0.00000  -2.77592
   D141      -0.03905   0.00000   0.00000  -0.00001   0.00000  -0.03905
   D142       1.76677   0.00000   0.00000  -0.00001   0.00000   1.76676
         Item               Value     Threshold  Converged?
 Maximum Force            0.000000     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000049     0.001800     YES
 RMS     Displacement     0.000010     0.001200     YES
 Predicted change in Energy=-7.448180D-12
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5152         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.5244         -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.0857         -DE/DX =    0.0                 !
 ! R4    R(1,5)                  1.0841         -DE/DX =    0.0                 !
 ! R5    R(2,9)                  1.4967         -DE/DX =    0.0                 !
 ! R6    R(2,10)                 1.0856         -DE/DX =    0.0                 !
 ! R7    R(2,11)                 1.0816         -DE/DX =    0.0                 !
 ! R8    R(3,6)                  1.5451         -DE/DX =    0.0                 !
 ! R9    R(3,7)                  1.0845         -DE/DX =    0.0                 !
 ! R10   R(3,8)                  1.0843         -DE/DX =    0.0                 !
 ! R11   R(6,9)                  1.4847         -DE/DX =    0.0                 !
 ! R12   R(6,13)                 1.5084         -DE/DX =    0.0                 !
 ! R13   R(6,14)                 1.0864         -DE/DX =    0.0                 !
 ! R14   R(9,12)                 1.0086         -DE/DX =    0.0                 !
 ! R15   R(9,35)                 2.075          -DE/DX =    0.0                 !
 ! R16   R(13,15)                1.2181         -DE/DX =    0.0                 !
 ! R17   R(13,16)                1.3047         -DE/DX =    0.0                 !
 ! R18   R(15,35)                2.0189         -DE/DX =    0.0                 !
 ! R19   R(16,17)                0.9604         -DE/DX =    0.0                 !
 ! R20   R(18,19)                1.519          -DE/DX =    0.0                 !
 ! R21   R(18,27)                1.4977         -DE/DX =    0.0                 !
 ! R22   R(18,28)                1.0831         -DE/DX =    0.0                 !
 ! R23   R(18,29)                1.0828         -DE/DX =    0.0                 !
 ! R24   R(19,20)                1.5238         -DE/DX =    0.0                 !
 ! R25   R(19,21)                1.0871         -DE/DX =    0.0                 !
 ! R26   R(19,22)                1.0843         -DE/DX =    0.0                 !
 ! R27   R(20,23)                1.5404         -DE/DX =    0.0                 !
 ! R28   R(20,24)                1.0835         -DE/DX =    0.0                 !
 ! R29   R(20,25)                1.0866         -DE/DX =    0.0                 !
 ! R30   R(23,26)                1.5043         -DE/DX =    0.0                 !
 ! R31   R(23,27)                1.4859         -DE/DX =    0.0                 !
 ! R32   R(23,30)                1.0871         -DE/DX =    0.0                 !
 ! R33   R(26,32)                1.2181         -DE/DX =    0.0                 !
 ! R34   R(26,33)                1.3048         -DE/DX =    0.0                 !
 ! R35   R(27,31)                1.0087         -DE/DX =    0.0                 !
 ! R36   R(27,35)                2.0732         -DE/DX =    0.0                 !
 ! R37   R(32,35)                2.0233         -DE/DX =    0.0                 !
 ! R38   R(33,34)                0.9603         -DE/DX =    0.0                 !
 ! R39   R(35,36)                2.4274         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              103.0473         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              109.9743         -DE/DX =    0.0                 !
 ! A3    A(2,1,5)              111.9164         -DE/DX =    0.0                 !
 ! A4    A(3,1,4)              111.0427         -DE/DX =    0.0                 !
 ! A5    A(3,1,5)              112.2986         -DE/DX =    0.0                 !
 ! A6    A(4,1,5)              108.5063         -DE/DX =    0.0                 !
 ! A7    A(1,2,9)              104.0543         -DE/DX =    0.0                 !
 ! A8    A(1,2,10)             111.1463         -DE/DX =    0.0                 !
 ! A9    A(1,2,11)             113.269          -DE/DX =    0.0                 !
 ! A10   A(9,2,10)             109.0736         -DE/DX =    0.0                 !
 ! A11   A(9,2,11)             109.8682         -DE/DX =    0.0                 !
 ! A12   A(10,2,11)            109.2657         -DE/DX =    0.0                 !
 ! A13   A(1,3,6)              103.5961         -DE/DX =    0.0                 !
 ! A14   A(1,3,7)              112.9569         -DE/DX =    0.0                 !
 ! A15   A(1,3,8)              110.819          -DE/DX =    0.0                 !
 ! A16   A(6,3,7)              112.9311         -DE/DX =    0.0                 !
 ! A17   A(6,3,8)              108.6438         -DE/DX =    0.0                 !
 ! A18   A(7,3,8)              107.8289         -DE/DX =    0.0                 !
 ! A19   A(3,6,9)              106.3628         -DE/DX =    0.0                 !
 ! A20   A(3,6,13)             113.228          -DE/DX =    0.0                 !
 ! A21   A(3,6,14)             111.0068         -DE/DX =    0.0                 !
 ! A22   A(9,6,13)             109.3732         -DE/DX =    0.0                 !
 ! A23   A(9,6,14)             110.2531         -DE/DX =    0.0                 !
 ! A24   A(13,6,14)            106.6373         -DE/DX =    0.0                 !
 ! A25   A(2,9,6)              107.7538         -DE/DX =    0.0                 !
 ! A26   A(2,9,12)             108.8244         -DE/DX =    0.0                 !
 ! A27   A(2,9,35)             115.179          -DE/DX =    0.0                 !
 ! A28   A(6,9,12)             108.019          -DE/DX =    0.0                 !
 ! A29   A(6,9,35)             110.8538         -DE/DX =    0.0                 !
 ! A30   A(12,9,35)            105.9899         -DE/DX =    0.0                 !
 ! A31   A(6,13,15)            122.3904         -DE/DX =    0.0                 !
 ! A32   A(6,13,16)            118.9563         -DE/DX =    0.0                 !
 ! A33   A(15,13,16)           118.6505         -DE/DX =    0.0                 !
 ! A34   A(13,15,35)           115.607          -DE/DX =    0.0                 !
 ! A35   A(13,16,17)           113.7648         -DE/DX =    0.0                 !
 ! A36   A(19,18,27)           105.0186         -DE/DX =    0.0                 !
 ! A37   A(19,18,28)           110.9194         -DE/DX =    0.0                 !
 ! A38   A(19,18,29)           114.1621         -DE/DX =    0.0                 !
 ! A39   A(27,18,28)           108.2259         -DE/DX =    0.0                 !
 ! A40   A(27,18,29)           109.1867         -DE/DX =    0.0                 !
 ! A41   A(28,18,29)           109.1049         -DE/DX =    0.0                 !
 ! A42   A(18,19,20)           102.5041         -DE/DX =    0.0                 !
 ! A43   A(18,19,21)           110.7772         -DE/DX =    0.0                 !
 ! A44   A(18,19,22)           112.1939         -DE/DX =    0.0                 !
 ! A45   A(20,19,21)           110.3903         -DE/DX =    0.0                 !
 ! A46   A(20,19,22)           112.4794         -DE/DX =    0.0                 !
 ! A47   A(21,19,22)           108.4379         -DE/DX =    0.0                 !
 ! A48   A(19,20,23)           102.1842         -DE/DX =    0.0                 !
 ! A49   A(19,20,24)           113.3123         -DE/DX =    0.0                 !
 ! A50   A(19,20,25)           110.3806         -DE/DX =    0.0                 !
 ! A51   A(23,20,24)           111.7648         -DE/DX =    0.0                 !
 ! A52   A(23,20,25)           110.6336         -DE/DX =    0.0                 !
 ! A53   A(24,20,25)           108.4857         -DE/DX =    0.0                 !
 ! A54   A(20,23,26)           113.9568         -DE/DX =    0.0                 !
 ! A55   A(20,23,27)           106.184          -DE/DX =    0.0                 !
 ! A56   A(20,23,30)           109.7714         -DE/DX =    0.0                 !
 ! A57   A(26,23,27)           109.9571         -DE/DX =    0.0                 !
 ! A58   A(26,23,30)           107.4152         -DE/DX =    0.0                 !
 ! A59   A(27,23,30)           109.5208         -DE/DX =    0.0                 !
 ! A60   A(23,26,32)           122.0562         -DE/DX =    0.0                 !
 ! A61   A(23,26,33)           119.2423         -DE/DX =    0.0                 !
 ! A62   A(32,26,33)           118.7016         -DE/DX =    0.0                 !
 ! A63   A(18,27,23)           107.5164         -DE/DX =    0.0                 !
 ! A64   A(18,27,31)           108.1628         -DE/DX =    0.0                 !
 ! A65   A(18,27,35)           116.3209         -DE/DX =    0.0                 !
 ! A66   A(23,27,31)           107.1131         -DE/DX =    0.0                 !
 ! A67   A(23,27,35)           110.4685         -DE/DX =    0.0                 !
 ! A68   A(31,27,35)           106.8861         -DE/DX =    0.0                 !
 ! A69   A(26,32,35)           115.6073         -DE/DX =    0.0                 !
 ! A70   A(26,33,34)           114.002          -DE/DX =    0.0                 !
 ! A71   A(9,35,15)             81.7513         -DE/DX =    0.0                 !
 ! A72   A(9,35,27)             98.7514         -DE/DX =    0.0                 !
 ! A73   A(9,35,32)            158.1883         -DE/DX =    0.0                 !
 ! A74   A(9,35,36)            104.7237         -DE/DX =    0.0                 !
 ! A75   A(15,35,27)           155.009          -DE/DX =    0.0                 !
 ! A76   A(15,35,32)            88.6922         -DE/DX =    0.0                 !
 ! A77   A(15,35,36)            99.8068         -DE/DX =    0.0                 !
 ! A78   A(27,35,32)            81.8197         -DE/DX =    0.0                 !
 ! A79   A(27,35,36)           104.1497         -DE/DX =    0.0                 !
 ! A80   A(32,35,36)            96.1752         -DE/DX =    0.0                 !
 ! D1    D(3,1,2,9)             38.6062         -DE/DX =    0.0                 !
 ! D2    D(3,1,2,10)           -78.653          -DE/DX =    0.0                 !
 ! D3    D(3,1,2,11)           157.882          -DE/DX =    0.0                 !
 ! D4    D(4,1,2,9)            -79.8442         -DE/DX =    0.0                 !
 ! D5    D(4,1,2,10)           162.8967         -DE/DX =    0.0                 !
 ! D6    D(4,1,2,11)            39.4316         -DE/DX =    0.0                 !
 ! D7    D(5,1,2,9)            159.4743         -DE/DX =    0.0                 !
 ! D8    D(5,1,2,10)            42.2152         -DE/DX =    0.0                 !
 ! D9    D(5,1,2,11)           -81.2498         -DE/DX =    0.0                 !
 ! D10   D(2,1,3,6)            -35.5747         -DE/DX =    0.0                 !
 ! D11   D(2,1,3,7)           -158.1075         -DE/DX =    0.0                 !
 ! D12   D(2,1,3,8)             80.7743         -DE/DX =    0.0                 !
 ! D13   D(4,1,3,6)             82.1265         -DE/DX =    0.0                 !
 ! D14   D(4,1,3,7)            -40.4064         -DE/DX =    0.0                 !
 ! D15   D(4,1,3,8)           -161.5245         -DE/DX =    0.0                 !
 ! D16   D(5,1,3,6)           -156.1818         -DE/DX =    0.0                 !
 ! D17   D(5,1,3,7)             81.2854         -DE/DX =    0.0                 !
 ! D18   D(5,1,3,8)            -39.8328         -DE/DX =    0.0                 !
 ! D19   D(1,2,9,6)            -26.7614         -DE/DX =    0.0                 !
 ! D20   D(1,2,9,12)          -143.653          -DE/DX =    0.0                 !
 ! D21   D(1,2,9,35)            97.5403         -DE/DX =    0.0                 !
 ! D22   D(10,2,9,6)            91.9267         -DE/DX =    0.0                 !
 ! D23   D(10,2,9,12)          -24.9649         -DE/DX =    0.0                 !
 ! D24   D(10,2,9,35)         -143.7715         -DE/DX =    0.0                 !
 ! D25   D(11,2,9,6)          -148.3271         -DE/DX =    0.0                 !
 ! D26   D(11,2,9,12)           94.7813         -DE/DX =    0.0                 !
 ! D27   D(11,2,9,35)          -24.0253         -DE/DX =    0.0                 !
 ! D28   D(1,3,6,9)             19.5584         -DE/DX =    0.0                 !
 ! D29   D(1,3,6,13)          -100.5893         -DE/DX =    0.0                 !
 ! D30   D(1,3,6,14)           139.5063         -DE/DX =    0.0                 !
 ! D31   D(7,3,6,9)            142.1083         -DE/DX =    0.0                 !
 ! D32   D(7,3,6,13)            21.9606         -DE/DX =    0.0                 !
 ! D33   D(7,3,6,14)           -97.9438         -DE/DX =    0.0                 !
 ! D34   D(8,3,6,9)            -98.3147         -DE/DX =    0.0                 !
 ! D35   D(8,3,6,13)           141.5377         -DE/DX =    0.0                 !
 ! D36   D(8,3,6,14)            21.6333         -DE/DX =    0.0                 !
 ! D37   D(3,6,9,2)              4.321          -DE/DX =    0.0                 !
 ! D38   D(3,6,9,12)           121.7356         -DE/DX =    0.0                 !
 ! D39   D(3,6,9,35)          -122.5493         -DE/DX =    0.0                 !
 ! D40   D(13,6,9,2)           126.9334         -DE/DX =    0.0                 !
 ! D41   D(13,6,9,12)         -115.6519         -DE/DX =    0.0                 !
 ! D42   D(13,6,9,35)            0.0631         -DE/DX =    0.0                 !
 ! D43   D(14,6,9,2)          -116.1146         -DE/DX =    0.0                 !
 ! D44   D(14,6,9,12)            1.3            -DE/DX =    0.0                 !
 ! D45   D(14,6,9,35)          117.015          -DE/DX =    0.0                 !
 ! D46   D(3,6,13,15)          117.1327         -DE/DX =    0.0                 !
 ! D47   D(3,6,13,16)          -63.484          -DE/DX =    0.0                 !
 ! D48   D(9,6,13,15)           -1.2841         -DE/DX =    0.0                 !
 ! D49   D(9,6,13,16)          178.0992         -DE/DX =    0.0                 !
 ! D50   D(14,6,13,15)        -120.4968         -DE/DX =    0.0                 !
 ! D51   D(14,6,13,16)          58.8865         -DE/DX =    0.0                 !
 ! D52   D(2,9,35,15)         -122.0738         -DE/DX =    0.0                 !
 ! D53   D(2,9,35,27)           83.1942         -DE/DX =    0.0                 !
 ! D54   D(2,9,35,32)          173.0328         -DE/DX =    0.0                 !
 ! D55   D(2,9,35,36)          -24.0345         -DE/DX =    0.0                 !
 ! D56   D(6,9,35,15)            0.5859         -DE/DX =    0.0                 !
 ! D57   D(6,9,35,27)         -154.146          -DE/DX =    0.0                 !
 ! D58   D(6,9,35,32)          -64.3074         -DE/DX =    0.0                 !
 ! D59   D(6,9,35,36)           98.6253         -DE/DX =    0.0                 !
 ! D60   D(12,9,35,15)         117.5542         -DE/DX =    0.0                 !
 ! D61   D(12,9,35,27)         -37.1777         -DE/DX =    0.0                 !
 ! D62   D(12,9,35,32)          52.6609         -DE/DX =    0.0                 !
 ! D63   D(12,9,35,36)        -144.4064         -DE/DX =    0.0                 !
 ! D64   D(6,13,15,35)           1.8661         -DE/DX =    0.0                 !
 ! D65   D(16,13,15,35)       -177.519          -DE/DX =    0.0                 !
 ! D66   D(6,13,16,17)          -0.6631         -DE/DX =    0.0                 !
 ! D67   D(15,13,16,17)        178.7435         -DE/DX =    0.0                 !
 ! D68   D(13,15,35,9)          -1.3414         -DE/DX =    0.0                 !
 ! D69   D(13,15,35,27)         91.6897         -DE/DX =    0.0                 !
 ! D70   D(13,15,35,32)        158.9923         -DE/DX =    0.0                 !
 ! D71   D(13,15,35,36)       -104.9663         -DE/DX =    0.0                 !
 ! D72   D(27,18,19,20)         36.6413         -DE/DX =    0.0                 !
 ! D73   D(27,18,19,21)        -81.1235         -DE/DX =    0.0                 !
 ! D74   D(27,18,19,22)        157.5355         -DE/DX =    0.0                 !
 ! D75   D(28,18,19,20)        -80.0533         -DE/DX =    0.0                 !
 ! D76   D(28,18,19,21)        162.1819         -DE/DX =    0.0                 !
 ! D77   D(28,18,19,22)         40.8409         -DE/DX =    0.0                 !
 ! D78   D(29,18,19,20)        156.1995         -DE/DX =    0.0                 !
 ! D79   D(29,18,19,21)         38.4348         -DE/DX =    0.0                 !
 ! D80   D(29,18,19,22)        -82.9063         -DE/DX =    0.0                 !
 ! D81   D(19,18,27,23)        -18.4605         -DE/DX =    0.0                 !
 ! D82   D(19,18,27,31)         96.8987         -DE/DX =    0.0                 !
 ! D83   D(19,18,27,35)       -142.8794         -DE/DX =    0.0                 !
 ! D84   D(28,18,27,23)        100.0654         -DE/DX =    0.0                 !
 ! D85   D(28,18,27,31)       -144.5755         -DE/DX =    0.0                 !
 ! D86   D(28,18,27,35)        -24.3536         -DE/DX =    0.0                 !
 ! D87   D(29,18,27,23)       -141.286          -DE/DX =    0.0                 !
 ! D88   D(29,18,27,31)        -25.9268         -DE/DX =    0.0                 !
 ! D89   D(29,18,27,35)         94.2951         -DE/DX =    0.0                 !
 ! D90   D(18,19,20,23)        -40.0548         -DE/DX =    0.0                 !
 ! D91   D(18,19,20,24)       -160.4597         -DE/DX =    0.0                 !
 ! D92   D(18,19,20,25)         77.6427         -DE/DX =    0.0                 !
 ! D93   D(21,19,20,23)         77.9844         -DE/DX =    0.0                 !
 ! D94   D(21,19,20,24)        -42.4205         -DE/DX =    0.0                 !
 ! D95   D(21,19,20,25)       -164.3181         -DE/DX =    0.0                 !
 ! D96   D(22,19,20,23)       -160.7521         -DE/DX =    0.0                 !
 ! D97   D(22,19,20,24)         78.843          -DE/DX =    0.0                 !
 ! D98   D(22,19,20,25)        -43.0546         -DE/DX =    0.0                 !
 ! D99   D(19,20,23,26)        150.5223         -DE/DX =    0.0                 !
 ! D100  D(19,20,23,27)         29.3337         -DE/DX =    0.0                 !
 ! D101  D(19,20,23,30)        -88.9642         -DE/DX =    0.0                 !
 ! D102  D(24,20,23,26)        -88.0013         -DE/DX =    0.0                 !
 ! D103  D(24,20,23,27)        150.8101         -DE/DX =    0.0                 !
 ! D104  D(24,20,23,30)         32.5121         -DE/DX =    0.0                 !
 ! D105  D(25,20,23,26)         33.0058         -DE/DX =    0.0                 !
 ! D106  D(25,20,23,27)        -88.1827         -DE/DX =    0.0                 !
 ! D107  D(25,20,23,30)        153.5193         -DE/DX =    0.0                 !
 ! D108  D(20,23,26,32)       -117.9088         -DE/DX =    0.0                 !
 ! D109  D(20,23,26,33)         62.086          -DE/DX =    0.0                 !
 ! D110  D(27,23,26,32)          1.1579         -DE/DX =    0.0                 !
 ! D111  D(27,23,26,33)       -178.8473         -DE/DX =    0.0                 !
 ! D112  D(30,23,26,32)        120.2672         -DE/DX =    0.0                 !
 ! D113  D(30,23,26,33)        -59.738          -DE/DX =    0.0                 !
 ! D114  D(20,23,27,18)         -6.9388         -DE/DX =    0.0                 !
 ! D115  D(20,23,27,31)       -122.9912         -DE/DX =    0.0                 !
 ! D116  D(20,23,27,35)        120.9476         -DE/DX =    0.0                 !
 ! D117  D(26,23,27,18)       -130.6633         -DE/DX =    0.0                 !
 ! D118  D(26,23,27,31)        113.2842         -DE/DX =    0.0                 !
 ! D119  D(26,23,27,35)         -2.7769         -DE/DX =    0.0                 !
 ! D120  D(30,23,27,18)        111.5247         -DE/DX =    0.0                 !
 ! D121  D(30,23,27,31)         -4.5277         -DE/DX =    0.0                 !
 ! D122  D(30,23,27,35)       -120.5889         -DE/DX =    0.0                 !
 ! D123  D(23,26,32,35)          1.2156         -DE/DX =    0.0                 !
 ! D124  D(33,26,32,35)       -178.7792         -DE/DX =    0.0                 !
 ! D125  D(23,26,33,34)          1.2904         -DE/DX =    0.0                 !
 ! D126  D(32,26,33,34)       -178.7146         -DE/DX =    0.0                 !
 ! D127  D(18,27,35,9)         -76.4595         -DE/DX =    0.0                 !
 ! D128  D(18,27,35,15)       -165.6954         -DE/DX =    0.0                 !
 ! D129  D(18,27,35,32)        125.588          -DE/DX =    0.0                 !
 ! D130  D(18,27,35,36)         31.2389         -DE/DX =    0.0                 !
 ! D131  D(23,27,35,9)         160.6478         -DE/DX =    0.0                 !
 ! D132  D(23,27,35,15)         71.4119         -DE/DX =    0.0                 !
 ! D133  D(23,27,35,32)          2.6953         -DE/DX =    0.0                 !
 ! D134  D(23,27,35,36)        -91.6538         -DE/DX =    0.0                 !
 ! D135  D(31,27,35,9)          44.4451         -DE/DX =    0.0                 !
 ! D136  D(31,27,35,15)        -44.7908         -DE/DX =    0.0                 !
 ! D137  D(31,27,35,32)       -113.5074         -DE/DX =    0.0                 !
 ! D138  D(31,27,35,36)        152.1435         -DE/DX =    0.0                 !
 ! D139  D(26,32,35,9)         -95.3614         -DE/DX =    0.0                 !
 ! D140  D(26,32,35,15)       -159.0483         -DE/DX =    0.0                 !
 ! D141  D(26,32,35,27)         -2.2372         -DE/DX =    0.0                 !
 ! D142  D(26,32,35,36)        101.2282         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   24       0.001 Angstoms.
 Leave Link  103 at Thu Feb 24 21:37:33 2022, MaxMem=  1073741824 cpu:         1.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.078876   -1.786080    0.545724
      2          6           0       -1.884957   -2.070765   -0.342756
      3          6           0       -3.884962   -0.783336   -0.271879
      4          1           0       -2.747985   -1.348721    1.482714
      5          1           0       -3.642950   -2.685300    0.765940
      6          6           0       -2.802396    0.063338   -0.978014
      7          1           0       -4.558589   -0.187607    0.334256
      8          1           0       -4.476822   -1.288811   -1.026827
      9          7           0       -1.554858   -0.740998   -0.945096
     10          1           0       -2.143878   -2.765157   -1.136113
     11          1           0       -1.029885   -2.451146    0.199464
     12          1           0       -1.248919   -0.881326   -1.895926
     13          6           0       -2.557922    1.393451   -0.310067
     14          1           0       -3.084387    0.278140   -2.004967
     15          8           0       -1.483986    1.688194    0.183429
     16          8           0       -3.526381    2.266666   -0.268092
     17          1           0       -4.334313    1.969300   -0.693665
     18          6           0        1.942280   -1.984651   -0.431847
     19          6           0        3.460065   -2.037119   -0.464174
     20          6           0        3.848002   -0.624354   -0.045324
     21          1           0        3.817407   -2.245723   -1.469493
     22          1           0        3.858150   -2.791929    0.204807
     23          6           0        2.806169    0.232772   -0.788728
     24          1           0        4.860469   -0.357311   -0.323870
     25          1           0        3.743987   -0.506409    1.029829
     26          6           0        2.463982    1.520421   -0.090223
     27          7           0        1.590934   -0.612409   -0.918274
     28          1           0        1.573168   -2.089865    0.580973
     29          1           0        1.459830   -2.720328   -1.063088
     30          1           0        3.178235    0.488054   -1.777797
     31          1           0        1.375052   -0.673118   -1.901779
     32          8           0        1.337809    1.761141    0.306665
     33          8           0        3.398835    2.410786    0.099188
     34          1           0        4.254795    2.160298   -0.256955
     35         29           0       -0.028684    0.301208   -0.001484
     36         17           0        0.003439   -0.568972    2.264341
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.515217   0.000000
     3  C    1.524384   2.379604   0.000000
     4  H    1.085691   2.144413   2.165866   0.000000
     5  H    1.084099   2.167348   2.180162   1.761015   0.000000
     6  C    2.412170   2.408244   1.545132   2.837614   3.361981
     7  H    2.188467   3.339601   1.084465   2.438325   2.695036
     8  H    2.162047   2.792341   1.084320   3.047994   2.420649
     9  N    2.374315   1.496683   2.425778   2.772569   3.326873
    10  H    2.159024   1.085650   2.775949   3.038008   2.423097
    11  H    2.181873   1.081592   3.339944   2.411211   2.683995
    12  H    3.182605   2.057096   3.097718   3.725703   4.008895
    13  C    3.333645   3.529127   2.549685   3.281721   4.355604
    14  H    3.281320   3.117520   2.184318   3.863129   4.095351
    15  O    3.839989   3.816730   3.475695   3.536763   4.912016
    16  O    4.157801   4.638228   3.071011   4.091729   5.060117
    17  H    4.149107   4.737574   2.820784   4.273444   4.926838
    18  C    5.119285   3.829243   5.951933   5.105736   5.755032
    19  C    6.621228   5.346507   7.453749   6.542487   7.237827
    20  C    7.048445   5.920084   7.737916   6.809306   7.811530
    21  H    7.199380   5.815247   7.930911   7.254275   7.800468
    22  H    7.017854   5.814050   8.013580   6.881636   7.522814
    23  C    6.363197   5.245173   6.787551   6.205578   7.247294
    24  H    8.113616   6.959674   8.755956   7.882589   8.883431
    25  H    6.958691   6.001351   7.744159   6.562034   7.706104
    26  C    6.485418   5.645676   6.756433   6.153917   7.464296
    27  N    5.032685   3.813115   5.516565   5.013294   5.875968
    28  H    4.662085   3.579423   5.676756   4.476024   5.253250
    29  H    4.905195   3.482587   5.739752   5.105695   5.420787
    30  H    7.051373   5.851736   7.333006   7.008905   7.941620
    31  H    5.202540   3.874484   5.507855   5.376864   6.028759
    32  O    5.669836   5.048909   5.838358   5.267641   6.692513
    33  O    7.731352   6.942483   7.962023   7.336990   8.717877
    34  H    8.366655   7.456930   8.655683   8.023626   9.322044
    35  Cu   3.736292   3.031250   4.015001   3.509944   4.750904
    36  Cl   3.733049   3.552235   4.647367   2.964671   4.474393
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.206635   0.000000
     8  H    2.152763   1.752679   0.000000
     9  N    1.484719   3.311402   2.973996   0.000000
    10  H    2.908440   3.825778   2.763000   2.116755   0.000000
    11  H    3.294067   4.194464   3.838774   2.123729   1.767300
    12  H    2.036723   4.050786   3.367600   1.008647   2.219704
    13  C    1.508351   2.630126   3.374974   2.442390   4.260024
    14  H    1.086412   2.803953   2.313215   2.121657   3.301685
    15  O    2.393181   3.604797   4.391395   2.679472   4.691374
    16  O    2.425449   2.729786   3.757716   3.659410   5.289993
    17  H    2.461771   2.399826   3.278199   3.890283   5.235346
    18  C    5.196586   6.788047   6.484062   3.747008   4.219226
    19  C    6.625282   8.267828   7.991915   5.201987   5.690845
    20  C    6.750601   8.426481   8.408777   5.478512   6.455655
    21  H    7.028164   8.811734   8.360972   5.603607   5.993152
    22  H    7.342648   8.811398   8.558506   5.901631   6.150050
    23  C    5.614316   7.461734   7.444049   4.471156   5.797519
    24  H    7.702230   9.443547   9.409933   6.456745   7.451063
    25  H    6.871039   8.337759   8.510211   5.659781   6.667849
    26  C    5.535882   7.239753   7.546109   4.689978   6.379062
    27  N    4.445397   6.290145   6.106305   3.148534   4.316318
    28  H    5.119793   6.424787   6.311028   3.732677   4.149799
    29  H    5.091424   6.677470   6.106913   3.608326   3.604727
    30  H    6.048799   8.048336   7.894371   4.960456   6.270568
    31  H    4.341287   6.359533   5.948869   3.082892   4.164822
    32  O    4.655560   6.210144   6.700025   4.024318   5.889918
    33  O    6.717599   8.374216   8.773875   5.963501   7.683620
    34  H    7.397371   9.139907   9.419669   6.530170   8.122563
    35  Cu   2.950198   4.568555   4.833779   2.075043   3.894101
    36  Cl   4.334211   4.968175   5.605594   3.571885   4.582279
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.627351   0.000000
    13  C    4.168386   3.066439   0.000000
    14  H    4.065649   2.173752   2.096132   0.000000
    15  O    4.164206   3.313821   1.218093   3.055915   0.000000
    16  O    5.358065   4.212663   1.304677   2.677000   2.170226
    17  H    5.590820   4.369343   1.906388   2.478275   2.995444
    18  C    3.074075   3.680299   5.628341   5.732566   5.060401
    19  C    4.557575   5.055719   6.928832   7.110859   6.224225
    20  C    5.214487   5.428569   6.721420   7.260352   5.816382
    21  H    5.130678   5.264131   7.431868   7.368268   6.805337
    22  H    4.899903   5.843426   7.677791   7.906152   6.972114
    23  C    4.784899   4.348660   5.509062   6.014977   4.633441
    24  H    6.273300   6.330132   7.622196   8.145589   6.685323
    25  H    5.221242   5.799114   6.717056   7.513468   5.732746
    26  C    5.297581   4.776461   5.028316   5.999492   3.960995
    27  N    3.391016   3.015441   4.648268   4.881866   3.995204
    28  H    2.655552   3.944587   5.476618   5.829868   4.876265
    29  H    2.804493   3.378294   5.799357   5.525202   5.445634
    30  H    5.500612   4.635606   5.989780   6.270255   5.198369
    31  H    3.655178   2.632225   4.719378   4.560936   4.254172
    32  O    4.833305   4.304092   3.961348   5.205647   2.825427
    33  O    6.577386   6.034907   6.056848   7.141976   4.936717
    34  H    7.028625   6.498351   6.855945   7.775709   5.774982
    35  Cu   2.935684   2.544852   2.772230   3.654011   2.018868
    36  Cl   2.978935   4.355890   4.127862   5.336596   3.411367
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.960361   0.000000
    18  C    6.928692   7.422796   0.000000
    19  C    8.208011   8.766778   1.519035   0.000000
    20  C    7.923960   8.608000   2.373095   1.523757   0.000000
    21  H    8.702657   9.209716   2.158927   1.087141   2.158247
    22  H    8.963499   9.518036   2.174300   1.084318   2.181984
    23  C    6.671506   7.349222   2.406373   2.384391   1.540366
    24  H    8.787925   9.491780   3.343010   2.191477   1.083508
    25  H    7.888777   8.623138   2.750972   2.157714   1.086593
    26  C    6.039285   6.839770   3.560113   3.713234   2.552956
    27  N    5.907515   6.467166   1.497699   2.393669   2.420028
    28  H    6.760597   7.280100   1.083106   2.157660   2.777561
    29  H    7.096790   7.463322   1.082794   2.196909   3.336512
    30  H    7.098911   7.733551   3.074644   2.860338   2.165064
    31  H    5.944351   6.406150   2.050016   2.876541   3.092618
    32  O    4.924048   5.763416   3.865455   4.418703   3.480740
    33  O    6.936446   7.786213   4.660838   4.483858   3.071597
    34  H    7.781911   8.602324   4.749622   4.277013   2.822154
    35  Cu   4.020944   4.669057   3.048780   4.225307   3.985885
    36  Cl   5.187840   5.831699   3.610081   4.642037   4.485341
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.761613   0.000000
    23  C    2.762060   3.352997   0.000000
    24  H    2.442648   2.685425   2.187336   0.000000
    25  H    3.045852   2.432550   2.175555   1.761040   0.000000
    26  C    4.232964   4.541708   1.504341   3.053460   2.645934
    27  N    2.815801   3.339443   1.485904   3.332904   2.905508
    28  H    3.043897   2.419822   2.964965   3.824505   2.724200
    29  H    2.438971   2.713783   3.257100   4.206499   3.807770
    30  H    2.824381   3.892466   1.087134   2.378751   3.031798
    31  H    2.936844   3.884950   2.026726   3.838966   3.772794
    32  O    5.035682   5.205088   2.385766   4.158671   3.384441
    33  O    4.931433   5.224019   2.425571   3.158752   3.081436
    34  H    4.590705   4.989499   2.469140   2.590303   3.004673
    35  Cu   4.840901   4.971673   2.942929   4.943824   3.993607
    36  Cl   5.594583   4.903266   4.221294   5.507666   3.939497
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.448845   0.000000
    28  H    3.778653   2.104978   0.000000
    29  H    4.465281   2.116951   1.764444   0.000000
    30  H    2.103294   2.114077   3.845219   3.709102   0.000000
    31  H    3.046164   1.008749   2.865394   2.213969   2.148293
    32  O    1.218085   2.682962   3.867931   4.687715   3.058251
    33  O    1.304828   3.666530   4.880680   5.607045   2.696041
    34  H    1.908993   3.901461   5.094814   5.681741   2.503665
    35  Cu   2.776281   2.073249   2.936395   3.531622   3.670767
    36  Cl   3.995473   3.556833   2.758785   4.221515   5.247429
                   31         32         33         34         35
    31  H    0.000000
    32  O    3.286979   0.000000
    33  O    4.196431   2.170924   0.000000
    34  H    4.361950   2.997632   0.960338   0.000000
    35  Cu   2.555564   2.023281   4.025958   4.676502   0.000000
    36  Cl   4.387337   3.323021   5.009546   5.646226   2.427387
                   36
    36  Cl   0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.54D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.078976   -1.786301    0.545956
      2          6           0       -1.885064   -2.071010   -0.342523
      3          6           0       -3.885043   -0.783541   -0.271646
      4          1           0       -2.748077   -1.348949    1.482947
      5          1           0       -3.643068   -2.685510    0.766173
      6          6           0       -2.802459    0.063111   -0.977782
      7          1           0       -4.558657   -0.187798    0.334488
      8          1           0       -4.476912   -1.289004   -1.026595
      9          7           0       -1.554938   -0.741250   -0.944863
     10          1           0       -2.143998   -2.765397   -1.135880
     11          1           0       -1.029999   -2.451409    0.199697
     12          1           0       -1.249002   -0.881584   -1.895693
     13          6           0       -2.557959    1.393219   -0.309835
     14          1           0       -3.084447    0.277919   -2.004734
     15          8           0       -1.484017    1.687941    0.183662
     16          8           0       -3.526401    2.266454   -0.267860
     17          1           0       -4.334339    1.969104   -0.693432
     18          6           0        1.942176   -1.984972   -0.431615
     19          6           0        3.459959   -2.037471   -0.463941
     20          6           0        3.847924   -0.624714   -0.045091
     21          1           0        3.817297   -2.246082   -1.469260
     22          1           0        3.858029   -2.792289    0.205039
     23          6           0        2.806109    0.232433   -0.788496
     24          1           0        4.860397   -0.357691   -0.323638
     25          1           0        3.743912   -0.506766    1.030062
     26          6           0        2.463947    1.520089   -0.089990
     27          7           0        1.590857   -0.612724   -0.918041
     28          1           0        1.573061   -2.090180    0.581206
     29          1           0        1.459711   -2.720640   -1.062855
     30          1           0        3.178179    0.487708   -1.777565
     31          1           0        1.374973   -0.673428   -1.901546
     32          8           0        1.337780    1.760832    0.306897
     33          8           0        3.398818    2.410435    0.099421
     34          1           0        4.254773    2.159930   -0.256723
     35         29           0       -0.028743    0.300926   -0.001252
     36         17           0        0.003362   -0.569255    2.264573
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5792506      0.2496563      0.2131116
 Leave Link  202 at Thu Feb 24 21:37:34 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.42540-102.73089 -39.82748 -34.89086 -34.88895
 Alpha  occ. eigenvalues --  -34.85342 -19.80072 -19.80063 -19.75903 -19.75835
 Alpha  occ. eigenvalues --  -14.88264 -14.88206 -10.79528 -10.79500 -10.68149
 Alpha  occ. eigenvalues --  -10.68068 -10.63993 -10.63913 -10.62159 -10.62094
 Alpha  occ. eigenvalues --  -10.60707 -10.60366  -9.80777  -7.45719  -7.45578
 Alpha  occ. eigenvalues --   -7.45573  -4.81025  -3.25841  -3.25499  -3.18433
 Alpha  occ. eigenvalues --   -1.31861  -1.31779  -1.22815  -1.22603  -1.10731
 Alpha  occ. eigenvalues --   -1.10469  -0.92386  -0.92105  -0.89778  -0.89635
 Alpha  occ. eigenvalues --   -0.84380  -0.79017  -0.78620  -0.75126  -0.74987
 Alpha  occ. eigenvalues --   -0.71363  -0.70869  -0.66724  -0.65874  -0.65631
 Alpha  occ. eigenvalues --   -0.64649  -0.63939  -0.63402  -0.59247  -0.58843
 Alpha  occ. eigenvalues --   -0.58159  -0.57506  -0.56703  -0.56306  -0.55666
 Alpha  occ. eigenvalues --   -0.54814  -0.54605  -0.53628  -0.52758  -0.52150
 Alpha  occ. eigenvalues --   -0.51258  -0.49535  -0.48986  -0.47877  -0.47229
 Alpha  occ. eigenvalues --   -0.46039  -0.45200  -0.44873  -0.44110  -0.43614
 Alpha  occ. eigenvalues --   -0.43250  -0.42963  -0.42437  -0.41805  -0.40697
 Alpha  occ. eigenvalues --   -0.40451  -0.36564  -0.33929  -0.32759  -0.32688
 Alpha virt. eigenvalues --   -0.00678   0.00341   0.00577   0.01631   0.01814
 Alpha virt. eigenvalues --    0.02206   0.02897   0.03024   0.03666   0.04381
 Alpha virt. eigenvalues --    0.04972   0.05061   0.05588   0.05745   0.06265
 Alpha virt. eigenvalues --    0.06661   0.07073   0.07970   0.08346   0.08678
 Alpha virt. eigenvalues --    0.08819   0.09418   0.09723   0.09979   0.10671
 Alpha virt. eigenvalues --    0.10897   0.11465   0.11714   0.12157   0.12421
 Alpha virt. eigenvalues --    0.12879   0.12918   0.13087   0.13320   0.13802
 Alpha virt. eigenvalues --    0.13997   0.14664   0.14957   0.15173   0.15627
 Alpha virt. eigenvalues --    0.15951   0.15965   0.16149   0.16634   0.16960
 Alpha virt. eigenvalues --    0.17131   0.17647   0.17855   0.17934   0.18333
 Alpha virt. eigenvalues --    0.18466   0.18709   0.18979   0.19152   0.19508
 Alpha virt. eigenvalues --    0.19728   0.19840   0.20433   0.20698   0.20912
 Alpha virt. eigenvalues --    0.21229   0.21676   0.22192   0.22412   0.22551
 Alpha virt. eigenvalues --    0.22644   0.22836   0.23113   0.23894   0.24513
 Alpha virt. eigenvalues --    0.25331   0.25358   0.26081   0.26195   0.26830
 Alpha virt. eigenvalues --    0.27389   0.28384   0.28627   0.29087   0.29348
 Alpha virt. eigenvalues --    0.29926   0.30356   0.30543   0.31023   0.31899
 Alpha virt. eigenvalues --    0.32151   0.32406   0.32684   0.33559   0.33856
 Alpha virt. eigenvalues --    0.34004   0.34239   0.34639   0.34773   0.35210
 Alpha virt. eigenvalues --    0.35730   0.36179   0.36428   0.37185   0.37801
 Alpha virt. eigenvalues --    0.38278   0.38842   0.39747   0.40409   0.40530
 Alpha virt. eigenvalues --    0.40689   0.40770   0.42149   0.42666   0.43056
 Alpha virt. eigenvalues --    0.43155   0.43987   0.44500   0.44713   0.44953
 Alpha virt. eigenvalues --    0.46229   0.46511   0.47177   0.47476   0.48132
 Alpha virt. eigenvalues --    0.48453   0.49317   0.50188   0.50666   0.51608
 Alpha virt. eigenvalues --    0.52516   0.54182   0.54984   0.56124   0.56977
 Alpha virt. eigenvalues --    0.58064   0.60023   0.61018   0.62388   0.64279
 Alpha virt. eigenvalues --    0.66519   0.71725   0.72888   0.75570   0.76251
 Alpha virt. eigenvalues --    0.76646   0.77943   0.78695   0.79334   0.79983
 Alpha virt. eigenvalues --    0.80911   0.81553   0.82183   0.83210   0.83630
 Alpha virt. eigenvalues --    0.84447   0.84994   0.86006   0.86398   0.87041
 Alpha virt. eigenvalues --    0.87249   0.88378   0.88929   0.90017   0.90604
 Alpha virt. eigenvalues --    0.91077   0.92504   0.93638   0.96640   0.97019
 Alpha virt. eigenvalues --    0.98281   0.99142   1.00342   1.01369   1.02391
 Alpha virt. eigenvalues --    1.03982   1.05193   1.05985   1.08055   1.09502
 Alpha virt. eigenvalues --    1.09653   1.10081   1.11080   1.12334   1.12839
 Alpha virt. eigenvalues --    1.13057   1.13910   1.14626   1.15348   1.16401
 Alpha virt. eigenvalues --    1.17676   1.19350   1.19921   1.21412   1.21568
 Alpha virt. eigenvalues --    1.23051   1.23740   1.24109   1.24437   1.25692
 Alpha virt. eigenvalues --    1.26687   1.27156   1.27846   1.28297   1.30565
 Alpha virt. eigenvalues --    1.30798   1.32357   1.33309   1.34999   1.36194
 Alpha virt. eigenvalues --    1.37107   1.38818   1.39774   1.40934   1.42047
 Alpha virt. eigenvalues --    1.43973   1.44915   1.46030   1.46253   1.48130
 Alpha virt. eigenvalues --    1.49542   1.51155   1.51330   1.52896   1.54234
 Alpha virt. eigenvalues --    1.55777   1.56620   1.57929   1.59694   1.60788
 Alpha virt. eigenvalues --    1.63172   1.63905   1.65486   1.67552   1.69520
 Alpha virt. eigenvalues --    1.71484   1.72278   1.73653   1.75037   1.76274
 Alpha virt. eigenvalues --    1.78408   1.79479   1.81006   1.81900   1.83167
 Alpha virt. eigenvalues --    1.84535   1.86680   1.88422   1.89387   1.90794
 Alpha virt. eigenvalues --    1.90891   1.92002   1.92785   1.93458   1.94615
 Alpha virt. eigenvalues --    1.95720   1.97111   1.97986   1.98881   1.99924
 Alpha virt. eigenvalues --    2.02297   2.03276   2.04086   2.04202   2.07292
 Alpha virt. eigenvalues --    2.08099   2.10582   2.11522   2.13849   2.14530
 Alpha virt. eigenvalues --    2.14971   2.16127   2.17520   2.19154   2.19517
 Alpha virt. eigenvalues --    2.20264   2.20925   2.24717   2.25983   2.26493
 Alpha virt. eigenvalues --    2.27501   2.31194   2.31849   2.32289   2.34415
 Alpha virt. eigenvalues --    2.35084   2.36078   2.37540   2.38647   2.41074
 Alpha virt. eigenvalues --    2.42349   2.43411   2.43912   2.45573   2.46518
 Alpha virt. eigenvalues --    2.48032   2.48140   2.49981   2.50284   2.50975
 Alpha virt. eigenvalues --    2.51954   2.53101   2.53764   2.53965   2.55573
 Alpha virt. eigenvalues --    2.56008   2.57211   2.57958   2.58596   2.59204
 Alpha virt. eigenvalues --    2.60389   2.61665   2.63211   2.64345   2.66138
 Alpha virt. eigenvalues --    2.67567   2.68109   2.69366   2.69865   2.70893
 Alpha virt. eigenvalues --    2.71575   2.72619   2.73045   2.73566   2.74445
 Alpha virt. eigenvalues --    2.75313   2.76381   2.77739   2.78807   2.80756
 Alpha virt. eigenvalues --    2.82566   2.82676   2.84563   2.86069   2.87410
 Alpha virt. eigenvalues --    2.88652   2.90502   2.90559   2.92092   2.93003
 Alpha virt. eigenvalues --    2.93106   2.94895   2.96150   2.97766   2.99250
 Alpha virt. eigenvalues --    3.01316   3.01855   3.03152   3.04015   3.05291
 Alpha virt. eigenvalues --    3.05906   3.08523   3.09879   3.11067   3.13253
 Alpha virt. eigenvalues --    3.14811   3.14890   3.18379   3.19779   3.23107
 Alpha virt. eigenvalues --    3.23349   3.35067   3.38624   3.44377   3.45893
 Alpha virt. eigenvalues --    3.47729   3.48534   3.49088   3.50115   3.55365
 Alpha virt. eigenvalues --    3.56028   3.61856   3.64159   3.66997   3.67777
 Alpha virt. eigenvalues --    3.68568   3.68754   3.69825   3.71158   3.72946
 Alpha virt. eigenvalues --    3.75006   3.98375   4.17404   4.29848   4.54212
 Alpha virt. eigenvalues --    4.55721   4.60001   4.62263   4.63140   4.63575
 Alpha virt. eigenvalues --    4.66898   4.68564   4.71060   4.79225   4.84932
 Alpha virt. eigenvalues --    4.91183   4.92666   4.96246   4.96607   5.10311
 Alpha virt. eigenvalues --    5.11121  41.55541
  Beta  occ. eigenvalues -- -325.42498-102.73091 -39.79804 -34.85478 -34.85392
  Beta  occ. eigenvalues --  -34.84568 -19.80070 -19.80059 -19.75751 -19.75676
  Beta  occ. eigenvalues --  -14.88048 -14.88000 -10.79532 -10.79502 -10.68153
  Beta  occ. eigenvalues --  -10.68072 -10.64001 -10.63921 -10.62159 -10.62094
  Beta  occ. eigenvalues --  -10.60702 -10.60366  -9.80779  -7.45724  -7.45581
  Beta  occ. eigenvalues --   -7.45575  -4.74325  -3.16383  -3.15387  -3.15327
  Beta  occ. eigenvalues --   -1.31763  -1.31678  -1.22599  -1.22367  -1.10444
  Beta  occ. eigenvalues --   -1.10160  -0.92279  -0.91973  -0.89755  -0.89612
  Beta  occ. eigenvalues --   -0.84383  -0.78914  -0.78442  -0.75020  -0.74763
  Beta  occ. eigenvalues --   -0.71329  -0.70772  -0.65682  -0.65491  -0.64937
  Beta  occ. eigenvalues --   -0.64541  -0.63397  -0.60461  -0.58670  -0.57911
  Beta  occ. eigenvalues --   -0.56793  -0.56484  -0.56124  -0.54480  -0.53776
  Beta  occ. eigenvalues --   -0.52951  -0.52158  -0.51602  -0.51063  -0.50438
  Beta  occ. eigenvalues --   -0.49010  -0.48934  -0.47805  -0.47220  -0.46037
  Beta  occ. eigenvalues --   -0.45372  -0.44733  -0.44310  -0.43600  -0.43313
  Beta  occ. eigenvalues --   -0.42951  -0.42700  -0.41710  -0.40977  -0.39763
  Beta  occ. eigenvalues --   -0.38845  -0.33549  -0.32733  -0.32655
  Beta virt. eigenvalues --   -0.03858  -0.00655   0.00361   0.00597   0.01654
  Beta virt. eigenvalues --    0.01890   0.02225   0.02914   0.03057   0.03688
  Beta virt. eigenvalues --    0.04401   0.04984   0.05070   0.05592   0.05751
  Beta virt. eigenvalues --    0.06280   0.06666   0.07105   0.07983   0.08356
  Beta virt. eigenvalues --    0.08691   0.08827   0.09461   0.09730   0.09992
  Beta virt. eigenvalues --    0.10724   0.10919   0.11503   0.11727   0.12177
  Beta virt. eigenvalues --    0.12480   0.12891   0.12934   0.13100   0.13334
  Beta virt. eigenvalues --    0.13822   0.14020   0.14674   0.14962   0.15229
  Beta virt. eigenvalues --    0.15637   0.15968   0.16017   0.16181   0.16647
  Beta virt. eigenvalues --    0.17019   0.17153   0.17667   0.17870   0.17950
  Beta virt. eigenvalues --    0.18363   0.18567   0.18721   0.18993   0.19171
  Beta virt. eigenvalues --    0.19549   0.19741   0.19866   0.20446   0.20757
  Beta virt. eigenvalues --    0.20935   0.21237   0.21705   0.22234   0.22445
  Beta virt. eigenvalues --    0.22576   0.22696   0.22896   0.23146   0.23912
  Beta virt. eigenvalues --    0.24540   0.25369   0.25411   0.26138   0.26216
  Beta virt. eigenvalues --    0.26848   0.27421   0.28429   0.28733   0.29153
  Beta virt. eigenvalues --    0.29391   0.29976   0.30389   0.30570   0.31077
  Beta virt. eigenvalues --    0.31926   0.32197   0.32440   0.32700   0.33594
  Beta virt. eigenvalues --    0.33884   0.34050   0.34270   0.34677   0.34838
  Beta virt. eigenvalues --    0.35255   0.35759   0.36201   0.36455   0.37220
  Beta virt. eigenvalues --    0.37832   0.38353   0.38863   0.39778   0.40444
  Beta virt. eigenvalues --    0.40578   0.40745   0.40800   0.42216   0.42726
  Beta virt. eigenvalues --    0.43096   0.43200   0.44048   0.44542   0.44783
  Beta virt. eigenvalues --    0.44996   0.46268   0.46574   0.47200   0.47593
  Beta virt. eigenvalues --    0.48197   0.48484   0.49375   0.50252   0.50782
  Beta virt. eigenvalues --    0.51653   0.52638   0.54270   0.55059   0.56228
  Beta virt. eigenvalues --    0.57035   0.58192   0.60226   0.61192   0.62566
  Beta virt. eigenvalues --    0.64532   0.66633   0.72066   0.72993   0.75635
  Beta virt. eigenvalues --    0.76308   0.76695   0.77996   0.78743   0.79344
  Beta virt. eigenvalues --    0.79997   0.80936   0.81572   0.82229   0.83233
  Beta virt. eigenvalues --    0.83706   0.84462   0.85029   0.86072   0.86412
  Beta virt. eigenvalues --    0.87083   0.87285   0.88472   0.89023   0.90050
  Beta virt. eigenvalues --    0.90642   0.91133   0.92571   0.93769   0.96748
  Beta virt. eigenvalues --    0.97111   0.98373   0.99200   1.00450   1.01404
  Beta virt. eigenvalues --    1.02479   1.04046   1.05215   1.06045   1.08119
  Beta virt. eigenvalues --    1.09549   1.09763   1.10167   1.11109   1.12432
  Beta virt. eigenvalues --    1.13015   1.13215   1.13934   1.14740   1.15385
  Beta virt. eigenvalues --    1.16444   1.17728   1.19420   1.19962   1.21530
  Beta virt. eigenvalues --    1.21589   1.23102   1.23797   1.24164   1.24594
  Beta virt. eigenvalues --    1.25787   1.26735   1.27315   1.27897   1.28359
  Beta virt. eigenvalues --    1.30610   1.31066   1.32449   1.33474   1.35168
  Beta virt. eigenvalues --    1.36269   1.37196   1.38909   1.39827   1.41021
  Beta virt. eigenvalues --    1.42126   1.44145   1.45000   1.46153   1.46340
  Beta virt. eigenvalues --    1.48166   1.49687   1.51234   1.51443   1.52994
  Beta virt. eigenvalues --    1.54373   1.55894   1.56703   1.58077   1.59767
  Beta virt. eigenvalues --    1.60847   1.63272   1.63995   1.65634   1.67580
  Beta virt. eigenvalues --    1.69595   1.71525   1.72343   1.74005   1.75353
  Beta virt. eigenvalues --    1.76697   1.78636   1.79614   1.81095   1.82079
  Beta virt. eigenvalues --    1.83307   1.84613   1.86787   1.88532   1.89515
  Beta virt. eigenvalues --    1.90882   1.90980   1.92123   1.92855   1.93523
  Beta virt. eigenvalues --    1.94689   1.95782   1.97189   1.98048   1.98965
  Beta virt. eigenvalues --    2.00086   2.02437   2.03385   2.04237   2.04359
  Beta virt. eigenvalues --    2.07413   2.08197   2.10717   2.11594   2.13968
  Beta virt. eigenvalues --    2.14568   2.15007   2.16193   2.17603   2.19197
  Beta virt. eigenvalues --    2.19574   2.20369   2.21078   2.24758   2.26055
  Beta virt. eigenvalues --    2.26621   2.27560   2.31241   2.32059   2.32552
  Beta virt. eigenvalues --    2.34593   2.35311   2.36212   2.37811   2.38739
  Beta virt. eigenvalues --    2.41233   2.42577   2.43699   2.44245   2.45859
  Beta virt. eigenvalues --    2.46862   2.48195   2.48504   2.50314   2.50684
  Beta virt. eigenvalues --    2.51129   2.52179   2.53257   2.54037   2.54205
  Beta virt. eigenvalues --    2.55709   2.56189   2.57519   2.58071   2.58713
  Beta virt. eigenvalues --    2.59329   2.60481   2.61952   2.63347   2.64449
  Beta virt. eigenvalues --    2.66210   2.67619   2.68173   2.69932   2.70687
  Beta virt. eigenvalues --    2.71439   2.71928   2.72999   2.73203   2.74552
  Beta virt. eigenvalues --    2.74782   2.75591   2.76599   2.78309   2.78999
  Beta virt. eigenvalues --    2.81175   2.82662   2.82749   2.84932   2.86137
  Beta virt. eigenvalues --    2.87662   2.88811   2.90592   2.90693   2.92657
  Beta virt. eigenvalues --    2.93192   2.93398   2.95255   2.96510   2.98444
  Beta virt. eigenvalues --    2.99454   3.01523   3.02157   3.03379   3.04561
  Beta virt. eigenvalues --    3.06657   3.06898   3.09083   3.10268   3.11379
  Beta virt. eigenvalues --    3.13500   3.14938   3.15057   3.18717   3.19910
  Beta virt. eigenvalues --    3.23169   3.23449   3.35178   3.38938   3.44386
  Beta virt. eigenvalues --    3.45906   3.47737   3.48548   3.49097   3.50145
  Beta virt. eigenvalues --    3.55379   3.56049   3.61895   3.64179   3.67024
  Beta virt. eigenvalues --    3.67808   3.68588   3.68783   3.69849   3.71177
  Beta virt. eigenvalues --    3.72999   3.75076   3.98865   4.19149   4.31380
  Beta virt. eigenvalues --    4.54323   4.55858   4.60027   4.62282   4.63171
  Beta virt. eigenvalues --    4.63619   4.66949   4.68596   4.71151   4.79256
  Beta virt. eigenvalues --    4.84982   4.91232   4.92733   4.96302   4.96668
  Beta virt. eigenvalues --    5.10383   5.11201  41.57479
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.612358   0.226321   0.025257   0.409448   0.335846  -0.220224
     2  C    0.226321   5.484020  -0.113069  -0.064515   0.004517  -0.049990
     3  C    0.025257  -0.113069   5.989574  -0.053215   0.008286  -0.229046
     4  H    0.409448  -0.064515  -0.053215   0.555992  -0.042629   0.016317
     5  H    0.335846   0.004517   0.008286  -0.042629   0.510084  -0.004317
     6  C   -0.220224  -0.049990  -0.229046   0.016317  -0.004317   7.445028
     7  H   -0.021096   0.015788   0.424942  -0.004269   0.001125  -0.078680
     8  H   -0.009731  -0.027855   0.384696   0.016748  -0.013001  -0.055884
     9  N   -0.102030   0.000442  -0.074951   0.006411   0.017226  -0.268608
    10  H   -0.035669   0.387299  -0.000539   0.023538  -0.013733   0.023370
    11  H    0.038762   0.342715   0.003154  -0.019522  -0.003602  -0.016556
    12  H    0.039943  -0.051011  -0.014543  -0.005701   0.004670  -0.117131
    13  C    0.166147  -0.053826  -0.100917  -0.018273   0.011819  -1.001341
    14  H    0.012515   0.020268  -0.046447  -0.000804  -0.001730   0.559159
    15  O    0.001818  -0.006547   0.017036  -0.010565   0.001088  -0.121109
    16  O   -0.012713   0.004093   0.004724   0.005945  -0.001701  -0.062987
    17  H   -0.011499   0.004523   0.024920   0.000402   0.000565   0.010334
    18  C   -0.008652   0.014403  -0.007904  -0.000212   0.000921   0.017699
    19  C   -0.002361  -0.028467  -0.000259  -0.004239   0.001340  -0.009247
    20  C   -0.006286   0.007091   0.001371   0.001573  -0.000603   0.014491
    21  H    0.000114  -0.001709   0.000019  -0.000121   0.000046  -0.000942
    22  H   -0.000129   0.000729   0.000058   0.000059  -0.000020   0.000284
    23  C    0.006105  -0.040662   0.009620  -0.006617   0.001977  -0.077367
    24  H   -0.000003   0.000405  -0.000030   0.000056  -0.000014   0.000373
    25  H    0.000350  -0.002169  -0.000180  -0.000196   0.000075  -0.001060
    26  C   -0.007813   0.011107   0.005866   0.001249  -0.000805   0.024258
    27  N   -0.011789   0.048731  -0.009782   0.006212  -0.002250   0.069811
    28  H   -0.002431   0.000274  -0.000126   0.000703   0.000193   0.001789
    29  H   -0.004774   0.003616   0.000226   0.000084   0.000112   0.004384
    30  H    0.000339  -0.003845   0.000221  -0.000257   0.000093  -0.003509
    31  H    0.000759   0.010633  -0.006370   0.001709  -0.000435   0.029673
    32  O   -0.002743  -0.000325  -0.000162   0.000326  -0.000181   0.010217
    33  O   -0.000111  -0.000136   0.000060   0.000004  -0.000007  -0.000153
    34  H   -0.000113   0.000204   0.000069   0.000003   0.000000   0.000462
    35  Cu  -0.042697  -0.133954   0.039999   0.000222  -0.005062   0.323337
    36  Cl  -0.064792   0.031327   0.023440   0.006710  -0.000215  -0.045035
               7          8          9         10         11         12
     1  C   -0.021096  -0.009731  -0.102030  -0.035669   0.038762   0.039943
     2  C    0.015788  -0.027855   0.000442   0.387299   0.342715  -0.051011
     3  C    0.424942   0.384696  -0.074951  -0.000539   0.003154  -0.014543
     4  H   -0.004269   0.016748   0.006411   0.023538  -0.019522  -0.005701
     5  H    0.001125  -0.013001   0.017226  -0.013733  -0.003602   0.004670
     6  C   -0.078680  -0.055884  -0.268608   0.023370  -0.016556  -0.117131
     7  H    0.527818  -0.041110   0.003519   0.003194  -0.004108  -0.001527
     8  H   -0.041110   0.537081   0.011596   0.007399   0.003849   0.002564
     9  N    0.003519   0.011596   7.445632  -0.043947  -0.022904   0.337955
    10  H    0.003194   0.007399  -0.043947   0.556354  -0.053053  -0.017979
    11  H   -0.004108   0.003849  -0.022904  -0.053053   0.581906   0.006503
    12  H   -0.001527   0.002564   0.337955  -0.017979   0.006503   0.377927
    13  C   -0.035454   0.016540   0.208828  -0.020179   0.012286   0.031187
    14  H    0.011265  -0.023011  -0.088789   0.003204   0.001166  -0.022118
    15  O    0.004810  -0.001972   0.026033  -0.001848  -0.001376   0.003281
    16  O    0.004573  -0.000489   0.002635   0.001057  -0.001473  -0.001295
    17  H   -0.000873   0.000977   0.008614   0.000302  -0.000217   0.001927
    18  C    0.000043  -0.000210   0.000303  -0.000543   0.003257  -0.005053
    19  C   -0.000097   0.000029   0.031162  -0.004511   0.009185   0.011392
    20  C    0.000143  -0.000030  -0.028186   0.001157  -0.010649  -0.005875
    21  H   -0.000002  -0.000011   0.002099  -0.000229   0.000624   0.000277
    22  H   -0.000001   0.000013  -0.000640   0.000071  -0.000198  -0.000220
    23  C   -0.000333   0.000407   0.113982  -0.004977   0.021819   0.039132
    24  H    0.000001   0.000002  -0.000926   0.000050  -0.000580  -0.000074
    25  H   -0.000002  -0.000019   0.004177  -0.000056   0.001139   0.000072
    26  C    0.000411  -0.000031  -0.093378  -0.000384  -0.005599  -0.006777
    27  N   -0.000275   0.000424  -0.002533   0.004539  -0.008034  -0.016319
    28  H    0.000237  -0.000393  -0.003545   0.001385  -0.016892   0.001193
    29  H    0.000052   0.000110  -0.006406   0.000557  -0.004379  -0.000916
    30  H   -0.000004   0.000035   0.005926  -0.000259   0.001351   0.004081
    31  H    0.000090  -0.000507  -0.017037   0.002994   0.000728  -0.021965
    32  O   -0.000086   0.000153   0.006188  -0.000136   0.001648  -0.000689
    33  O    0.000001   0.000003   0.000003  -0.000024   0.000219   0.000088
    34  H    0.000003  -0.000001  -0.000406  -0.000003   0.000176  -0.000277
    35  Cu   0.017093   0.004402  -0.198140   0.009051  -0.012567  -0.002040
    36  Cl  -0.001922  -0.000124   0.019564   0.002817  -0.002288   0.000486
              13         14         15         16         17         18
     1  C    0.166147   0.012515   0.001818  -0.012713  -0.011499  -0.008652
     2  C   -0.053826   0.020268  -0.006547   0.004093   0.004523   0.014403
     3  C   -0.100917  -0.046447   0.017036   0.004724   0.024920  -0.007904
     4  H   -0.018273  -0.000804  -0.010565   0.005945   0.000402  -0.000212
     5  H    0.011819  -0.001730   0.001088  -0.001701   0.000565   0.000921
     6  C   -1.001341   0.559159  -0.121109  -0.062987   0.010334   0.017699
     7  H   -0.035454   0.011265   0.004810   0.004573  -0.000873   0.000043
     8  H    0.016540  -0.023011  -0.001972  -0.000489   0.000977  -0.000210
     9  N    0.208828  -0.088789   0.026033   0.002635   0.008614   0.000303
    10  H   -0.020179   0.003204  -0.001848   0.001057   0.000302  -0.000543
    11  H    0.012286   0.001166  -0.001376  -0.001473  -0.000217   0.003257
    12  H    0.031187  -0.022118   0.003281  -0.001295   0.001927  -0.005053
    13  C    6.262268  -0.176206   0.351520   0.318229  -0.046112  -0.029355
    14  H   -0.176206   0.506038   0.002225   0.002197  -0.011446  -0.000228
    15  O    0.351520   0.002225   8.089945  -0.067768   0.009478  -0.007595
    16  O    0.318229   0.002197  -0.067768   8.006402   0.228274  -0.000327
    17  H   -0.046112  -0.011446   0.009478   0.228274   0.341050  -0.000242
    18  C   -0.029355  -0.000228  -0.007595  -0.000327  -0.000242   6.126098
    19  C    0.004383  -0.001264   0.002202   0.000076   0.000107  -0.214821
    20  C   -0.005552   0.001586  -0.002672  -0.000077  -0.000092  -0.080583
    21  H    0.000310  -0.000024   0.000023   0.000001  -0.000001  -0.094323
    22  H   -0.000195  -0.000011   0.000011   0.000000   0.000003  -0.030498
    23  C    0.019951  -0.007201   0.010929   0.000055   0.000806  -0.614970
    24  H    0.000166   0.000028   0.000087  -0.000001   0.000001   0.041702
    25  H    0.000340   0.000036   0.000152   0.000004  -0.000002  -0.055284
    26  C   -0.041276   0.001255  -0.027536  -0.000179  -0.000470   0.321150
    27  N   -0.073955   0.001808   0.010196   0.000481  -0.000299   0.236892
    28  H    0.000504   0.000378   0.000529   0.000145  -0.000001   0.373723
    29  H   -0.004261   0.000305   0.000012  -0.000010   0.000025   0.314756
    30  H   -0.002542  -0.000592  -0.001181  -0.000013   0.000009  -0.044409
    31  H   -0.003465   0.004938  -0.001179  -0.000095  -0.000217  -0.025158
    32  O   -0.032745  -0.000824  -0.000658  -0.000646  -0.000264   0.014384
    33  O    0.000540  -0.000027  -0.000547  -0.000030   0.000004  -0.000392
    34  H   -0.000276   0.000023  -0.000176  -0.000004   0.000007   0.005912
    35  Cu  -0.484966   0.022833   0.169645  -0.024639  -0.012836  -0.253515
    36  Cl   0.003509  -0.002353   0.000620   0.002946   0.000850  -0.042769
              19         20         21         22         23         24
     1  C   -0.002361  -0.006286   0.000114  -0.000129   0.006105  -0.000003
     2  C   -0.028467   0.007091  -0.001709   0.000729  -0.040662   0.000405
     3  C   -0.000259   0.001371   0.000019   0.000058   0.009620  -0.000030
     4  H   -0.004239   0.001573  -0.000121   0.000059  -0.006617   0.000056
     5  H    0.001340  -0.000603   0.000046  -0.000020   0.001977  -0.000014
     6  C   -0.009247   0.014491  -0.000942   0.000284  -0.077367   0.000373
     7  H   -0.000097   0.000143  -0.000002  -0.000001  -0.000333   0.000001
     8  H    0.000029  -0.000030  -0.000011   0.000013   0.000407   0.000002
     9  N    0.031162  -0.028186   0.002099  -0.000640   0.113982  -0.000926
    10  H   -0.004511   0.001157  -0.000229   0.000071  -0.004977   0.000050
    11  H    0.009185  -0.010649   0.000624  -0.000198   0.021819  -0.000580
    12  H    0.011392  -0.005875   0.000277  -0.000220   0.039132  -0.000074
    13  C    0.004383  -0.005552   0.000310  -0.000195   0.019951   0.000166
    14  H   -0.001264   0.001586  -0.000024  -0.000011  -0.007201   0.000028
    15  O    0.002202  -0.002672   0.000023   0.000011   0.010929   0.000087
    16  O    0.000076  -0.000077   0.000001   0.000000   0.000055  -0.000001
    17  H    0.000107  -0.000092  -0.000001   0.000003   0.000806   0.000001
    18  C   -0.214821  -0.080583  -0.094323  -0.030498  -0.614970   0.041702
    19  C    5.841322   0.106126   0.397740   0.408492   0.625649  -0.041334
    20  C    0.106126   5.937964   0.014304  -0.048473  -1.000521   0.377822
    21  H    0.397740   0.014304   0.555199  -0.037386  -0.037875  -0.013140
    22  H    0.408492  -0.048473  -0.037386   0.500003   0.035661  -0.001880
    23  C    0.625649  -1.000521  -0.037875   0.035661   9.323477  -0.076907
    24  H   -0.041334   0.377822  -0.013140  -0.001880  -0.076907   0.536654
    25  H   -0.046185   0.428673   0.020143  -0.013047  -0.011223  -0.048443
    26  C   -0.352034   0.464956  -0.015589   0.000449  -1.903849   0.047445
    27  N   -0.386768   0.073596   0.022937   0.005753  -0.544692   0.019124
    28  H   -0.064032   0.083272   0.016700  -0.010181  -0.141606   0.001126
    29  H    0.050628  -0.002846  -0.013914   0.003826   0.068956  -0.001201
    30  H    0.043194  -0.042967   0.012057  -0.000814   0.595575  -0.021535
    31  H   -0.044904   0.019425   0.002872   0.000050  -0.130905   0.001249
    32  O   -0.008661   0.004903   0.000220   0.000033  -0.206441  -0.002491
    33  O    0.007445   0.002343   0.000076   0.000182  -0.092517   0.003948
    34  H    0.012184  -0.012580  -0.000836   0.000847   0.062462  -0.003414
    35  Cu   0.093568  -0.057652   0.009504  -0.010580   0.353337   0.004491
    36  Cl  -0.019809   0.007643  -0.001076   0.001824  -0.043955   0.001308
              25         26         27         28         29         30
     1  C    0.000350  -0.007813  -0.011789  -0.002431  -0.004774   0.000339
     2  C   -0.002169   0.011107   0.048731   0.000274   0.003616  -0.003845
     3  C   -0.000180   0.005866  -0.009782  -0.000126   0.000226   0.000221
     4  H   -0.000196   0.001249   0.006212   0.000703   0.000084  -0.000257
     5  H    0.000075  -0.000805  -0.002250   0.000193   0.000112   0.000093
     6  C   -0.001060   0.024258   0.069811   0.001789   0.004384  -0.003509
     7  H   -0.000002   0.000411  -0.000275   0.000237   0.000052  -0.000004
     8  H   -0.000019  -0.000031   0.000424  -0.000393   0.000110   0.000035
     9  N    0.004177  -0.093378  -0.002533  -0.003545  -0.006406   0.005926
    10  H   -0.000056  -0.000384   0.004539   0.001385   0.000557  -0.000259
    11  H    0.001139  -0.005599  -0.008034  -0.016892  -0.004379   0.001351
    12  H    0.000072  -0.006777  -0.016319   0.001193  -0.000916   0.004081
    13  C    0.000340  -0.041276  -0.073955   0.000504  -0.004261  -0.002542
    14  H    0.000036   0.001255   0.001808   0.000378   0.000305  -0.000592
    15  O    0.000152  -0.027536   0.010196   0.000529   0.000012  -0.001181
    16  O    0.000004  -0.000179   0.000481   0.000145  -0.000010  -0.000013
    17  H   -0.000002  -0.000470  -0.000299  -0.000001   0.000025   0.000009
    18  C   -0.055284   0.321150   0.236892   0.373723   0.314756  -0.044409
    19  C   -0.046185  -0.352034  -0.386768  -0.064032   0.050628   0.043194
    20  C    0.428673   0.464956   0.073596   0.083272  -0.002846  -0.042967
    21  H    0.020143  -0.015589   0.022937   0.016700  -0.013914   0.012057
    22  H   -0.013047   0.000449   0.005753  -0.010181   0.003826  -0.000814
    23  C   -0.011223  -1.903849  -0.544692  -0.141606   0.068956   0.595575
    24  H   -0.048443   0.047445   0.019124   0.001126  -0.001201  -0.021535
    25  H    0.563356  -0.082066   0.007643   0.011889  -0.001252   0.018294
    26  C   -0.082066   6.536755   0.248990   0.037177  -0.010491  -0.213702
    27  N    0.007643   0.248990   7.553666  -0.001090  -0.052373  -0.080431
    28  H    0.011889   0.037177  -0.001090   0.562318  -0.046773   0.001383
    29  H   -0.001252  -0.010491  -0.052373  -0.046773   0.549059   0.000946
    30  H    0.018294  -0.213702  -0.080431   0.001383   0.000946   0.507928
    31  H    0.001835   0.022258   0.359387   0.007269  -0.010765  -0.017430
    32  O    0.004791   0.412438   0.049360  -0.000014  -0.001573  -0.000187
    33  O   -0.003729   0.335026   0.006185  -0.000656   0.000015   0.000358
    34  H   -0.004368  -0.074652   0.006469  -0.001562   0.000460  -0.009989
    35  Cu   0.022607  -0.393010  -0.296629   0.032093   0.002237   0.023624
    36  Cl  -0.005611   0.003868   0.061016   0.001674  -0.004449  -0.003022
              31         32         33         34         35         36
     1  C    0.000759  -0.002743  -0.000111  -0.000113  -0.042697  -0.064792
     2  C    0.010633  -0.000325  -0.000136   0.000204  -0.133954   0.031327
     3  C   -0.006370  -0.000162   0.000060   0.000069   0.039999   0.023440
     4  H    0.001709   0.000326   0.000004   0.000003   0.000222   0.006710
     5  H   -0.000435  -0.000181  -0.000007   0.000000  -0.005062  -0.000215
     6  C    0.029673   0.010217  -0.000153   0.000462   0.323337  -0.045035
     7  H    0.000090  -0.000086   0.000001   0.000003   0.017093  -0.001922
     8  H   -0.000507   0.000153   0.000003  -0.000001   0.004402  -0.000124
     9  N   -0.017037   0.006188   0.000003  -0.000406  -0.198140   0.019564
    10  H    0.002994  -0.000136  -0.000024  -0.000003   0.009051   0.002817
    11  H    0.000728   0.001648   0.000219   0.000176  -0.012567  -0.002288
    12  H   -0.021965  -0.000689   0.000088  -0.000277  -0.002040   0.000486
    13  C   -0.003465  -0.032745   0.000540  -0.000276  -0.484966   0.003509
    14  H    0.004938  -0.000824  -0.000027   0.000023   0.022833  -0.002353
    15  O   -0.001179  -0.000658  -0.000547  -0.000176   0.169645   0.000620
    16  O   -0.000095  -0.000646  -0.000030  -0.000004  -0.024639   0.002946
    17  H   -0.000217  -0.000264   0.000004   0.000007  -0.012836   0.000850
    18  C   -0.025158   0.014384  -0.000392   0.005912  -0.253515  -0.042769
    19  C   -0.044904  -0.008661   0.007445   0.012184   0.093568  -0.019809
    20  C    0.019425   0.004903   0.002343  -0.012580  -0.057652   0.007643
    21  H    0.002872   0.000220   0.000076  -0.000836   0.009504  -0.001076
    22  H    0.000050   0.000033   0.000182   0.000847  -0.010580   0.001824
    23  C   -0.130905  -0.206441  -0.092517   0.062462   0.353337  -0.043955
    24  H    0.001249  -0.002491   0.003948  -0.003414   0.004491   0.001308
    25  H    0.001835   0.004791  -0.003729  -0.004368   0.022607  -0.005611
    26  C    0.022258   0.412438   0.335026  -0.074652  -0.393010   0.003868
    27  N    0.359387   0.049360   0.006185   0.006469  -0.296629   0.061016
    28  H    0.007269  -0.000014  -0.000656  -0.001562   0.032093   0.001674
    29  H   -0.010765  -0.001573   0.000015   0.000460   0.002237  -0.004449
    30  H   -0.017430  -0.000187   0.000358  -0.009989   0.023624  -0.003022
    31  H    0.371766   0.003559  -0.000762   0.002354  -0.004460   0.001920
    32  O    0.003559   8.089715  -0.060225   0.007555   0.175069  -0.002248
    33  O   -0.000762  -0.060225   7.995693   0.226771  -0.026713   0.002738
    34  H    0.002354   0.007555   0.226771   0.341772  -0.013867   0.000662
    35  Cu  -0.004460   0.175069  -0.026713  -0.013867  29.699603  -0.006945
    36  Cl   0.001920  -0.002248   0.002738   0.000662  -0.006945  17.738512
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.005041   0.003091   0.000626  -0.000468  -0.000092   0.000159
     2  C    0.003091  -0.005894  -0.002755   0.000095   0.000135   0.011618
     3  C    0.000626  -0.002755  -0.013505  -0.001067  -0.000224  -0.004392
     4  H   -0.000468   0.000095  -0.001067  -0.000696   0.000192  -0.000797
     5  H   -0.000092   0.000135  -0.000224   0.000192  -0.000315   0.000698
     6  C    0.000159   0.011618  -0.004392  -0.000797   0.000698  -0.010088
     7  H    0.000076   0.000116   0.001305   0.000055  -0.000041  -0.001297
     8  H   -0.000316  -0.000007  -0.000618  -0.000200   0.000090  -0.000854
     9  N    0.003070  -0.014980   0.010771   0.001596  -0.000234  -0.000738
    10  H   -0.000316   0.000841  -0.002130  -0.000212   0.000010   0.001845
    11  H    0.000695  -0.001580   0.002354  -0.000007  -0.000025  -0.001465
    12  H   -0.000134   0.000681  -0.000046   0.000078  -0.000020  -0.000216
    13  C    0.003630  -0.004479   0.016459   0.003203  -0.000442   0.028010
    14  H   -0.000390   0.001165  -0.000691  -0.000010   0.000006   0.001719
    15  O    0.001874  -0.003866   0.002551  -0.000266  -0.000035  -0.010376
    16  O    0.000504  -0.000680   0.000737  -0.000126   0.000007  -0.005773
    17  H   -0.000044   0.000077  -0.001570   0.000026   0.000002   0.002702
    18  C   -0.000286  -0.001265   0.000954  -0.000137   0.000026  -0.000470
    19  C    0.000022   0.001281   0.000262   0.000141  -0.000003   0.000276
    20  C    0.000020   0.000290  -0.000140   0.000045   0.000010   0.000452
    21  H    0.000007  -0.000004  -0.000010   0.000008  -0.000002   0.000043
    22  H    0.000004   0.000004   0.000024  -0.000012   0.000002  -0.000045
    23  C   -0.000209   0.001017   0.001357   0.000320  -0.000075   0.000718
    24  H    0.000000   0.000011  -0.000002   0.000001   0.000000  -0.000002
    25  H   -0.000016   0.000020   0.000013   0.000028  -0.000005   0.000094
    26  C    0.000284  -0.001798  -0.001161  -0.000470   0.000053  -0.003173
    27  N    0.001737  -0.005569   0.000532  -0.000626   0.000055  -0.004120
    28  H    0.000004  -0.000605  -0.000525   0.000059  -0.000026   0.000535
    29  H   -0.000145   0.000530   0.000182  -0.000016   0.000022  -0.000169
    30  H   -0.000077   0.000070   0.000029   0.000003  -0.000003  -0.000052
    31  H   -0.000103   0.000414  -0.000274   0.000006  -0.000001   0.000234
    32  O   -0.000115   0.000691   0.000045   0.000072   0.000020   0.001702
    33  O    0.000002   0.000024   0.000008   0.000005   0.000000   0.000095
    34  H    0.000005   0.000005   0.000004  -0.000001   0.000000  -0.000015
    35  Cu  -0.007478   0.016066  -0.011785  -0.000864   0.000012  -0.013530
    36  Cl   0.001173  -0.001902   0.001305  -0.000012   0.000028  -0.001050
               7          8          9         10         11         12
     1  C    0.000076  -0.000316   0.003070  -0.000316   0.000695  -0.000134
     2  C    0.000116  -0.000007  -0.014980   0.000841  -0.001580   0.000681
     3  C    0.001305  -0.000618   0.010771  -0.002130   0.002354  -0.000046
     4  H    0.000055  -0.000200   0.001596  -0.000212  -0.000007   0.000078
     5  H   -0.000041   0.000090  -0.000234   0.000010  -0.000025  -0.000020
     6  C   -0.001297  -0.000854  -0.000738   0.001845  -0.001465  -0.000216
     7  H    0.000286   0.000089   0.000030   0.000033   0.000070  -0.000038
     8  H    0.000089  -0.000243   0.000966  -0.000189   0.000073   0.000027
     9  N    0.000030   0.000966   0.120352  -0.000711  -0.003353  -0.000609
    10  H    0.000033  -0.000189  -0.000711   0.001929  -0.000353   0.000232
    11  H    0.000070   0.000073  -0.003353  -0.000353   0.002688  -0.000046
    12  H   -0.000038   0.000027  -0.000609   0.000232  -0.000046  -0.002912
    13  C   -0.000320   0.001982  -0.017611   0.001751  -0.001343  -0.000352
    14  H   -0.000087  -0.000075  -0.000921  -0.000018   0.000067  -0.000126
    15  O    0.000086   0.000076  -0.016904  -0.000116   0.000740   0.000260
    16  O    0.000099  -0.000004   0.000255  -0.000025   0.000063   0.000042
    17  H   -0.000004  -0.000044  -0.000110  -0.000016  -0.000030   0.000012
    18  C    0.000008   0.000015  -0.000433   0.000167  -0.000721   0.000561
    19  C    0.000005   0.000016  -0.002456   0.000317  -0.000669  -0.000162
    20  C   -0.000002   0.000001   0.001030  -0.000018  -0.000144  -0.000102
    21  H    0.000000   0.000001   0.000001   0.000000   0.000038  -0.000014
    22  H    0.000001  -0.000001  -0.000084   0.000006  -0.000034   0.000009
    23  C   -0.000018   0.000076  -0.007479   0.000354   0.000109  -0.000135
    24  H    0.000000   0.000000   0.000025  -0.000001  -0.000009   0.000001
    25  H   -0.000001   0.000002  -0.000120   0.000010  -0.000002  -0.000006
    26  C    0.000033  -0.000081   0.005813  -0.000360   0.000302   0.000359
    27  N    0.000065  -0.000084  -0.017636  -0.000889   0.001205   0.001228
    28  H   -0.000013  -0.000001   0.001828  -0.000184  -0.000024  -0.000008
    29  H    0.000005  -0.000004  -0.000356   0.000220  -0.000344   0.000000
    30  H   -0.000002   0.000001   0.000039   0.000025  -0.000023   0.000021
    31  H   -0.000006  -0.000008   0.001025  -0.000009   0.000074  -0.000239
    32  O    0.000032  -0.000006   0.002904   0.000004  -0.000461  -0.000025
    33  O    0.000001   0.000000  -0.000084   0.000001  -0.000015   0.000001
    34  H    0.000000   0.000000  -0.000040   0.000001   0.000000  -0.000005
    35  Cu  -0.000360  -0.000831   0.014654  -0.000195   0.003862  -0.001698
    36  Cl   0.000073   0.000041  -0.004171  -0.000078  -0.000012   0.000221
              13         14         15         16         17         18
     1  C    0.003630  -0.000390   0.001874   0.000504  -0.000044  -0.000286
     2  C   -0.004479   0.001165  -0.003866  -0.000680   0.000077  -0.001265
     3  C    0.016459  -0.000691   0.002551   0.000737  -0.001570   0.000954
     4  H    0.003203  -0.000010  -0.000266  -0.000126   0.000026  -0.000137
     5  H   -0.000442   0.000006  -0.000035   0.000007   0.000002   0.000026
     6  C    0.028010   0.001719  -0.010376  -0.005773   0.002702  -0.000470
     7  H   -0.000320  -0.000087   0.000086   0.000099  -0.000004   0.000008
     8  H    0.001982  -0.000075   0.000076  -0.000004  -0.000044   0.000015
     9  N   -0.017611  -0.000921  -0.016904   0.000255  -0.000110  -0.000433
    10  H    0.001751  -0.000018  -0.000116  -0.000025  -0.000016   0.000167
    11  H   -0.001343   0.000067   0.000740   0.000063  -0.000030  -0.000721
    12  H   -0.000352  -0.000126   0.000260   0.000042   0.000012   0.000561
    13  C   -0.063973   0.000314  -0.000348   0.003180  -0.000348   0.000142
    14  H    0.000314   0.000685  -0.000365  -0.000246   0.000255   0.000041
    15  O   -0.000348  -0.000365   0.075198   0.000636  -0.000341  -0.000455
    16  O    0.003180  -0.000246   0.000636   0.002127  -0.001115  -0.000015
    17  H   -0.000348   0.000255  -0.000341  -0.001115   0.001327   0.000020
    18  C    0.000142   0.000041  -0.000455  -0.000015   0.000020  -0.015398
    19  C   -0.001021   0.000018   0.000073   0.000005  -0.000001   0.013797
    20  C   -0.000399  -0.000018  -0.000638  -0.000003   0.000003  -0.004543
    21  H   -0.000049  -0.000002   0.000001   0.000000   0.000000   0.000689
    22  H    0.000014   0.000003   0.000021   0.000000   0.000000  -0.001957
    23  C   -0.005561  -0.000123   0.004706   0.000184  -0.000030   0.025024
    24  H    0.000011  -0.000001  -0.000020   0.000000   0.000000  -0.000615
    25  H   -0.000156  -0.000004   0.000025   0.000002   0.000000   0.001490
    26  C    0.007027   0.000156  -0.001998  -0.000156  -0.000011  -0.019221
    27  N    0.004774   0.000218   0.003358  -0.000107  -0.000059  -0.022971
    28  H    0.000256  -0.000020  -0.000405  -0.000009   0.000000  -0.001110
    29  H   -0.000112   0.000017  -0.000071  -0.000004   0.000004  -0.000157
    30  H    0.000063  -0.000018   0.000128   0.000003   0.000004   0.001323
    31  H    0.000222  -0.000001  -0.000025   0.000005   0.000001   0.000353
    32  O   -0.000508   0.000083  -0.008995  -0.000057   0.000035  -0.001158
    33  O   -0.000115   0.000001  -0.000074   0.000001   0.000000  -0.000031
    34  H   -0.000029   0.000003   0.000041   0.000001  -0.000001   0.000140
    35  Cu   0.035301  -0.001360  -0.014029  -0.000194   0.000527   0.020845
    36  Cl  -0.001093   0.000030   0.000169  -0.000011  -0.000048  -0.001624
              19         20         21         22         23         24
     1  C    0.000022   0.000020   0.000007   0.000004  -0.000209   0.000000
     2  C    0.001281   0.000290  -0.000004   0.000004   0.001017   0.000011
     3  C    0.000262  -0.000140  -0.000010   0.000024   0.001357  -0.000002
     4  H    0.000141   0.000045   0.000008  -0.000012   0.000320   0.000001
     5  H   -0.000003   0.000010  -0.000002   0.000002  -0.000075   0.000000
     6  C    0.000276   0.000452   0.000043  -0.000045   0.000718  -0.000002
     7  H    0.000005  -0.000002   0.000000   0.000001  -0.000018   0.000000
     8  H    0.000016   0.000001   0.000001  -0.000001   0.000076   0.000000
     9  N   -0.002456   0.001030   0.000001  -0.000084  -0.007479   0.000025
    10  H    0.000317  -0.000018   0.000000   0.000006   0.000354  -0.000001
    11  H   -0.000669  -0.000144   0.000038  -0.000034   0.000109  -0.000009
    12  H   -0.000162  -0.000102  -0.000014   0.000009  -0.000135   0.000001
    13  C   -0.001021  -0.000399  -0.000049   0.000014  -0.005561   0.000011
    14  H    0.000018  -0.000018  -0.000002   0.000003  -0.000123  -0.000001
    15  O    0.000073  -0.000638   0.000001   0.000021   0.004706  -0.000020
    16  O    0.000005  -0.000003   0.000000   0.000000   0.000184   0.000000
    17  H   -0.000001   0.000003   0.000000   0.000000  -0.000030   0.000000
    18  C    0.013797  -0.004543   0.000689  -0.001957   0.025024  -0.000615
    19  C   -0.015492   0.002749   0.000085   0.000970  -0.015277  -0.000147
    20  C    0.002749  -0.002924  -0.000319   0.000425  -0.006796   0.001173
    21  H    0.000085  -0.000319  -0.000366   0.000145   0.000096   0.000019
    22  H    0.000970   0.000425   0.000145   0.000355   0.000127   0.000001
    23  C   -0.015277  -0.006796   0.000096   0.000127  -0.018360  -0.002132
    24  H   -0.000147   0.001173   0.000019   0.000001  -0.002132   0.000126
    25  H   -0.001086   0.000360  -0.000104   0.000189  -0.002098   0.000073
    26  C    0.015396   0.004643   0.000381  -0.000565   0.048891   0.000615
    27  N    0.006312   0.005852   0.000036   0.000064   0.009999   0.000682
    28  H    0.002294   0.000785  -0.000208   0.000220  -0.000682   0.000157
    29  H   -0.000725  -0.000077   0.000178  -0.000067   0.000164  -0.000018
    30  H   -0.000733  -0.000555   0.000068   0.000049   0.001003  -0.000172
    31  H    0.000715  -0.000125  -0.000143   0.000054  -0.000799   0.000045
    32  O   -0.000336   0.003959   0.000017  -0.000112  -0.015855   0.000163
    33  O   -0.000349   0.001461  -0.000018  -0.000019  -0.007346   0.000184
    34  H   -0.000015  -0.001257   0.000017  -0.000004   0.002309  -0.000191
    35  Cu  -0.005709  -0.002962  -0.000838   0.000697  -0.026742   0.000039
    36  Cl  -0.000102   0.000286   0.000061  -0.000090   0.001380  -0.000016
              25         26         27         28         29         30
     1  C   -0.000016   0.000284   0.001737   0.000004  -0.000145  -0.000077
     2  C    0.000020  -0.001798  -0.005569  -0.000605   0.000530   0.000070
     3  C    0.000013  -0.001161   0.000532  -0.000525   0.000182   0.000029
     4  H    0.000028  -0.000470  -0.000626   0.000059  -0.000016   0.000003
     5  H   -0.000005   0.000053   0.000055  -0.000026   0.000022  -0.000003
     6  C    0.000094  -0.003173  -0.004120   0.000535  -0.000169  -0.000052
     7  H   -0.000001   0.000033   0.000065  -0.000013   0.000005  -0.000002
     8  H    0.000002  -0.000081  -0.000084  -0.000001  -0.000004   0.000001
     9  N   -0.000120   0.005813  -0.017636   0.001828  -0.000356   0.000039
    10  H    0.000010  -0.000360  -0.000889  -0.000184   0.000220   0.000025
    11  H   -0.000002   0.000302   0.001205  -0.000024  -0.000344  -0.000023
    12  H   -0.000006   0.000359   0.001228  -0.000008   0.000000   0.000021
    13  C   -0.000156   0.007027   0.004774   0.000256  -0.000112   0.000063
    14  H   -0.000004   0.000156   0.000218  -0.000020   0.000017  -0.000018
    15  O    0.000025  -0.001998   0.003358  -0.000405  -0.000071   0.000128
    16  O    0.000002  -0.000156  -0.000107  -0.000009  -0.000004   0.000003
    17  H    0.000000  -0.000011  -0.000059   0.000000   0.000004   0.000004
    18  C    0.001490  -0.019221  -0.022971  -0.001110  -0.000157   0.001323
    19  C   -0.001086   0.015396   0.006312   0.002294  -0.000725  -0.000733
    20  C    0.000360   0.004643   0.005852   0.000785  -0.000077  -0.000555
    21  H   -0.000104   0.000381   0.000036  -0.000208   0.000178   0.000068
    22  H    0.000189  -0.000565   0.000064   0.000220  -0.000067   0.000049
    23  C   -0.002098   0.048891   0.009999  -0.000682   0.000164   0.001003
    24  H    0.000073   0.000615   0.000682   0.000157  -0.000018  -0.000172
    25  H   -0.000306   0.002263   0.000688  -0.000055   0.000082  -0.000071
    26  C    0.002263  -0.067036  -0.020902  -0.000803   0.000221   0.001339
    27  N    0.000688  -0.020902   0.111951  -0.001588  -0.000210  -0.000566
    28  H   -0.000055  -0.000803  -0.001588   0.001712   0.000427   0.000054
    29  H    0.000082   0.000221  -0.000210   0.000427   0.000026  -0.000007
    30  H   -0.000071   0.001339  -0.000566   0.000054  -0.000007   0.000613
    31  H   -0.000072   0.000551  -0.000308  -0.000181   0.000087  -0.000266
    32  O    0.000108   0.003028  -0.017125   0.000928   0.000111  -0.000394
    33  O   -0.000042   0.003184   0.000337   0.000088   0.000017  -0.000247
    34  H    0.000050  -0.000031  -0.000103  -0.000014  -0.000028   0.000181
    35  Cu  -0.001602   0.031748   0.018639  -0.000672   0.000647  -0.001843
    36  Cl   0.000195  -0.001762  -0.002891   0.000316  -0.000160   0.000070
              31         32         33         34         35         36
     1  C   -0.000103  -0.000115   0.000002   0.000005  -0.007478   0.001173
     2  C    0.000414   0.000691   0.000024   0.000005   0.016066  -0.001902
     3  C   -0.000274   0.000045   0.000008   0.000004  -0.011785   0.001305
     4  H    0.000006   0.000072   0.000005  -0.000001  -0.000864  -0.000012
     5  H   -0.000001   0.000020   0.000000   0.000000   0.000012   0.000028
     6  C    0.000234   0.001702   0.000095  -0.000015  -0.013530  -0.001050
     7  H   -0.000006   0.000032   0.000001   0.000000  -0.000360   0.000073
     8  H   -0.000008  -0.000006   0.000000   0.000000  -0.000831   0.000041
     9  N    0.001025   0.002904  -0.000084  -0.000040   0.014654  -0.004171
    10  H   -0.000009   0.000004   0.000001   0.000001  -0.000195  -0.000078
    11  H    0.000074  -0.000461  -0.000015   0.000000   0.003862  -0.000012
    12  H   -0.000239  -0.000025   0.000001  -0.000005  -0.001698   0.000221
    13  C    0.000222  -0.000508  -0.000115  -0.000029   0.035301  -0.001093
    14  H   -0.000001   0.000083   0.000001   0.000003  -0.001360   0.000030
    15  O   -0.000025  -0.008995  -0.000074   0.000041  -0.014029   0.000169
    16  O    0.000005  -0.000057   0.000001   0.000001  -0.000194  -0.000011
    17  H    0.000001   0.000035   0.000000  -0.000001   0.000527  -0.000048
    18  C    0.000353  -0.001158  -0.000031   0.000140   0.020845  -0.001624
    19  C    0.000715  -0.000336  -0.000349  -0.000015  -0.005709  -0.000102
    20  C   -0.000125   0.003959   0.001461  -0.001257  -0.002962   0.000286
    21  H   -0.000143   0.000017  -0.000018   0.000017  -0.000838   0.000061
    22  H    0.000054  -0.000112  -0.000019  -0.000004   0.000697  -0.000090
    23  C   -0.000799  -0.015855  -0.007346   0.002309  -0.026742   0.001380
    24  H    0.000045   0.000163   0.000184  -0.000191   0.000039  -0.000016
    25  H   -0.000072   0.000108  -0.000042   0.000050  -0.001602   0.000195
    26  C    0.000551   0.003028   0.003184  -0.000031   0.031748  -0.001762
    27  N   -0.000308  -0.017125   0.000337  -0.000103   0.018639  -0.002891
    28  H   -0.000181   0.000928   0.000088  -0.000014  -0.000672   0.000316
    29  H    0.000087   0.000111   0.000017  -0.000028   0.000647  -0.000160
    30  H   -0.000266  -0.000394  -0.000247   0.000181  -0.001843   0.000070
    31  H   -0.002670   0.000501   0.000054   0.000005  -0.002167   0.000269
    32  O    0.000501   0.076496   0.000527  -0.000254  -0.011693  -0.001687
    33  O    0.000054   0.000527   0.002870  -0.001114   0.000129  -0.000056
    34  H    0.000005  -0.000254  -0.001114   0.001209   0.000307  -0.000012
    35  Cu  -0.002167  -0.011693   0.000129   0.000307   0.755165   0.015027
    36  Cl   0.000269  -0.001687  -0.000056  -0.000012   0.015027  -0.008136
 Mulliken charges and spin densities:
               1          2
     1  C   -0.308427   0.001751
     2  C   -0.040422  -0.007141
     3  C   -0.305999  -0.001380
     4  H    0.177424  -0.000051
     5  H    0.190323  -0.000176
     6  C   -0.187803  -0.007725
     7  H    0.174731   0.000279
     8  H    0.187351  -0.000110
     9  N   -0.299871   0.075333
    10  H    0.169730   0.001929
    11  H    0.153513   0.001681
    12  H    0.428830  -0.003162
    13  C    0.722366   0.008078
    14  H    0.231848   0.000303
    15  O   -0.448912   0.030616
    16  O   -0.407391  -0.000676
    17  H    0.451395   0.001225
    18  C    0.045802  -0.006969
    19  C   -0.417230   0.000450
    20  C   -0.242797   0.002526
    21  H    0.161911  -0.000187
    22  H    0.195923   0.000394
    23  C   -0.347282  -0.011884
    24  H    0.175935   0.000000
    25  H    0.189315  -0.000052
    26  C    0.754980   0.006760
    27  N   -0.305999   0.071977
    28  H    0.153350   0.002532
    29  H    0.166015   0.000270
    30  H    0.231276   0.000056
    31  H    0.440186  -0.002783
    32  O   -0.459262   0.032646
    33  O   -0.395673  -0.000523
    34  H    0.454128   0.001165
    35  Cu  -0.022444   0.807114
    36  Cl  -0.666820  -0.004268
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.059320   0.001524
     2  C    0.282820  -0.003531
     3  C    0.056083  -0.001211
     6  C    0.044046  -0.007421
     9  N    0.128959   0.072171
    13  C    0.722366   0.008078
    15  O   -0.448912   0.030616
    16  O    0.044004   0.000549
    18  C    0.365166  -0.004168
    19  C   -0.059396   0.000657
    20  C    0.122452   0.002474
    23  C   -0.116006  -0.011828
    26  C    0.754980   0.006760
    27  N    0.134187   0.069195
    32  O   -0.459262   0.032646
    33  O    0.058455   0.000642
    35  Cu  -0.022444   0.807114
    36  Cl  -0.666820  -0.004268
 APT charges:
               1
     1  C    0.051459
     2  C    0.355993
     3  C    0.105450
     4  H    0.010896
     5  H    0.008673
     6  C    0.164182
     7  H    0.002661
     8  H   -0.013862
     9  N   -0.757557
    10  H   -0.040787
    11  H    0.018785
    12  H    0.218934
    13  C    1.626503
    14  H    0.020108
    15  O   -1.199725
    16  O   -0.990881
    17  H    0.453290
    18  C    0.328036
    19  C    0.083304
    20  C    0.082860
    21  H   -0.028653
    22  H   -0.000697
    23  C    0.165528
    24  H    0.002713
    25  H   -0.006445
    26  C    1.652891
    27  N   -0.769862
    28  H    0.029109
    29  H   -0.003691
    30  H    0.018983
    31  H    0.208711
    32  O   -1.203729
    33  O   -0.997301
    34  H    0.458138
    35  Cu   1.933017
    36  Cl  -0.987035
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.071028
     2  C    0.333992
     3  C    0.094248
     6  C    0.184290
     9  N   -0.538623
    13  C    1.626503
    15  O   -1.199725
    16  O   -0.537591
    18  C    0.353454
    19  C    0.053954
    20  C    0.079128
    23  C    0.184511
    26  C    1.652891
    27  N   -0.561151
    32  O   -1.203729
    33  O   -0.539162
    35  Cu   1.933017
    36  Cl  -0.987035
 Electronic spatial extent (au):  <R**2>=           5398.2558
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.3437    Y=             -3.9025    Z=            -17.0688  Tot=             17.5126
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -30.0895   YY=           -116.0856   ZZ=           -122.8878
   XY=              2.4018   XZ=              1.9219   YZ=              0.5376
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             59.5982   YY=            -26.3980   ZZ=            -33.2002
   XY=              2.4018   XZ=              1.9219   YZ=              0.5376
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              2.8944  YYY=            -22.0191  ZZZ=            -88.2299  XYY=              3.5608
  XXY=             44.7335  XXZ=            -77.0254  XZZ=             -5.6143  YZZ=             15.0597
  YYZ=            -28.6860  XYZ=              1.1799
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2945.3421 YYYY=          -1620.0288 ZZZZ=           -851.1331 XXXY=             37.1757
 XXXZ=             50.3643 YYYX=             17.5346 YYYZ=             -7.1678 ZZZX=             12.3900
 ZZZY=             40.4426 XXYY=           -851.6938 XXZZ=           -795.7372 YYZZ=           -389.4412
 XXYZ=            -77.3238 YYXZ=              2.4364 ZZXY=             -6.6689
 N-N= 2.185004215928D+03 E-N=-1.123306414211D+04  KE= 2.892803110208D+03
  Exact polarizability: 231.148  -0.352 200.663   1.924   1.343 181.998
 Approx polarizability: 194.572  -0.120 175.603   1.606   0.986 169.549
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00020       0.22467       0.08017       0.07494
     2  C(13)             -0.00199      -2.23272      -0.79669      -0.74475
     3  C(13)             -0.00001      -0.00639      -0.00228      -0.00213
     4  H(1)              -0.00003      -0.13054      -0.04658      -0.04354
     5  H(1)              -0.00005      -0.24074      -0.08590      -0.08030
     6  C(13)             -0.00208      -2.33792      -0.83423      -0.77985
     7  H(1)               0.00017       0.77146       0.27528       0.25733
     8  H(1)              -0.00002      -0.07036      -0.02511      -0.02347
     9  N(14)              0.07034      22.72851       8.11010       7.58142
    10  H(1)               0.00096       4.29327       1.53194       1.43208
    11  H(1)               0.00063       2.81533       1.00458       0.93909
    12  H(1)              -0.00147      -6.57072      -2.34460      -2.19176
    13  C(13)             -0.00225      -2.53023      -0.90285      -0.84399
    14  H(1)               0.00024       1.06205       0.37896       0.35426
    15  O(17)              0.05181     -31.40845     -11.20732     -10.47673
    16  O(17)              0.00421      -2.55417      -0.91139      -0.85198
    17  H(1)               0.00042       1.87704       0.66977       0.62611
    18  C(13)             -0.00195      -2.19176      -0.78207      -0.73109
    19  C(13)              0.00179       2.00960       0.71708       0.67033
    20  C(13)              0.00022       0.24548       0.08759       0.08188
    21  H(1)              -0.00004      -0.19844      -0.07081      -0.06619
    22  H(1)               0.00016       0.72124       0.25736       0.24058
    23  C(13)             -0.00199      -2.23454      -0.79734      -0.74536
    24  H(1)               0.00000      -0.00492      -0.00175      -0.00164
    25  H(1)               0.00001       0.06635       0.02368       0.02213
    26  C(13)             -0.00236      -2.65662      -0.94795      -0.88615
    27  N(14)              0.06739      21.77294       7.76913       7.26267
    28  H(1)               0.00075       3.36557       1.20092       1.12263
    29  H(1)               0.00012       0.52773       0.18831       0.17603
    30  H(1)               0.00020       0.90742       0.32379       0.30268
    31  H(1)              -0.00134      -5.98622      -2.13603      -1.99679
    32  O(17)              0.05345     -32.39921     -11.56084     -10.80721
    33  O(17)              0.00461      -2.79176      -0.99617      -0.93123
    34  H(1)               0.00041       1.81529       0.64774       0.60552
    35  Cu(63)            -0.00658      -7.80494      -2.78499      -2.60345
    36  Cl(35)            -0.00233      -1.02325      -0.36512      -0.34132
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.002400     -0.000180     -0.002219
     2   Atom       -0.000215      0.005499     -0.005284
     3   Atom        0.004664     -0.002284     -0.002380
     4   Atom        0.002079     -0.001147     -0.000932
     5   Atom        0.000904      0.000262     -0.001165
     6   Atom        0.008647     -0.002911     -0.005736
     7   Atom        0.002998     -0.001436     -0.001562
     8   Atom        0.002373     -0.000996     -0.001378
     9   Atom        0.045153     -0.027464     -0.017689
    10   Atom       -0.000741      0.002935     -0.002194
    11   Atom       -0.003810      0.009008     -0.005198
    12   Atom       -0.004303     -0.008432      0.012736
    13   Atom        0.010226      0.001655     -0.011881
    14   Atom        0.003066     -0.002813     -0.000253
    15   Atom        0.025954      0.048172     -0.074126
    16   Atom        0.007588     -0.001443     -0.006145
    17   Atom        0.002211     -0.000779     -0.001432
    18   Atom        0.001058      0.004013     -0.005071
    19   Atom        0.003425     -0.000580     -0.002845
    20   Atom        0.004880     -0.002428     -0.002452
    21   Atom        0.001338     -0.000203     -0.001134
    22   Atom        0.000929      0.000287     -0.001216
    23   Atom        0.008386     -0.002229     -0.006157
    24   Atom        0.002517     -0.001211     -0.001306
    25   Atom        0.003604     -0.002012     -0.001592
    26   Atom        0.011253      0.001561     -0.012814
    27   Atom        0.064592     -0.041648     -0.022944
    28   Atom       -0.001116      0.005444     -0.004328
    29   Atom       -0.001693      0.004686     -0.002993
    30   Atom        0.003594     -0.002634     -0.000960
    31   Atom       -0.002866     -0.010202      0.013068
    32   Atom        0.012615      0.058371     -0.070986
    33   Atom        0.007890     -0.001942     -0.005948
    34   Atom        0.002202     -0.000714     -0.001487
    35   Atom        2.136516      0.676138     -2.812654
    36   Atom       -0.005036     -0.003818      0.008854
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.003877     -0.001585     -0.001165
     2   Atom        0.006982      0.000921      0.001264
     3   Atom        0.001932     -0.000431      0.000010
     4   Atom        0.003384     -0.003350     -0.002091
     5   Atom        0.001975     -0.000675     -0.000567
     6   Atom       -0.002184      0.004301      0.001479
     7   Atom        0.000444     -0.000558      0.000030
     8   Atom        0.001306      0.000683      0.000288
     9   Atom        0.081897      0.089167      0.058105
    10   Atom        0.003270      0.001063      0.001558
    11   Atom        0.004468     -0.000410     -0.001967
    12   Atom        0.005663      0.005301      0.010993
    13   Atom       -0.003743      0.006187      0.004731
    14   Atom       -0.000779      0.004368     -0.000250
    15   Atom       -0.119228     -0.012745      0.004051
    16   Atom       -0.004016      0.001230      0.001262
    17   Atom       -0.001533      0.000617     -0.000109
    18   Atom       -0.007054     -0.001085      0.001227
    19   Atom       -0.003685     -0.000009      0.000146
    20   Atom       -0.001338      0.000794      0.000070
    21   Atom       -0.001990     -0.001087      0.000711
    22   Atom       -0.001832      0.000252     -0.000294
    23   Atom        0.002267     -0.003560      0.001504
    24   Atom       -0.000444     -0.000116      0.000020
    25   Atom       -0.001308      0.001958     -0.000317
    26   Atom        0.003823     -0.003907      0.004394
    27   Atom       -0.070826     -0.088556      0.044288
    28   Atom       -0.006613      0.001939     -0.003599
    29   Atom       -0.003196     -0.001160      0.002282
    30   Atom        0.001194     -0.004014     -0.000344
    31   Atom       -0.005544     -0.007461      0.008045
    32   Atom        0.120217      0.028531      0.024870
    33   Atom        0.004049      0.001344      0.002009
    34   Atom        0.001629     -0.000251      0.000060
    35   Atom        0.126031      0.079078      2.674015
    36   Atom       -0.000113      0.000989     -0.005289
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0030    -0.400    -0.143    -0.133 -0.5714  0.8183  0.0632
     1 C(13)  Bbb    -0.0027    -0.363    -0.130    -0.121  0.2335  0.0882  0.9683
              Bcc     0.0057     0.763     0.272     0.254  0.7868  0.5680 -0.2415
 
              Baa    -0.0054    -0.731    -0.261    -0.244 -0.1455 -0.0215  0.9891
     2 C(13)  Bbb    -0.0049    -0.657    -0.234    -0.219  0.8191 -0.5633  0.1082
              Bcc     0.0103     1.388     0.495     0.463  0.5549  0.8259  0.0995
 
              Baa    -0.0028    -0.378    -0.135    -0.126 -0.2553  0.9276 -0.2728
     3 C(13)  Bbb    -0.0024    -0.318    -0.113    -0.106 -0.0174  0.2777  0.9605
              Bcc     0.0052     0.696     0.248     0.232  0.9667  0.2499 -0.0548
 
              Baa    -0.0033    -1.752    -0.625    -0.584 -0.5642  0.8225 -0.0724
     4 H(1)   Bbb    -0.0031    -1.638    -0.585    -0.547  0.3580  0.3227  0.8762
              Bcc     0.0064     3.391     1.210     1.131  0.7440  0.4684 -0.4764
 
              Baa    -0.0014    -0.757    -0.270    -0.252 -0.6598  0.7466 -0.0855
     5 H(1)   Bbb    -0.0014    -0.727    -0.259    -0.242  0.1088  0.2075  0.9722
              Bcc     0.0028     1.483     0.529     0.495  0.7436  0.6321 -0.2181
 
              Baa    -0.0078    -1.044    -0.373    -0.348 -0.2814 -0.3922  0.8758
     6 C(13)  Bbb    -0.0023    -0.307    -0.109    -0.102  0.0191  0.9102  0.4137
              Bcc     0.0101     1.351     0.482     0.451  0.9594 -0.1331  0.2487
 
              Baa    -0.0017    -0.889    -0.317    -0.296  0.1464 -0.4010  0.9043
     7 H(1)   Bbb    -0.0014    -0.769    -0.275    -0.257 -0.0396  0.9110  0.4104
              Bcc     0.0031     1.658     0.592     0.553  0.9884  0.0958 -0.1175
 
              Baa    -0.0015    -0.818    -0.292    -0.273  0.0202 -0.5103  0.8597
     8 H(1)   Bbb    -0.0014    -0.755    -0.269    -0.252 -0.3620  0.7978  0.4821
              Bcc     0.0029     1.572     0.561     0.524  0.9320  0.3210  0.1686
 
              Baa    -0.0809    -3.120    -1.113    -1.041 -0.1628 -0.6012  0.7823
     9 N(14)  Bbb    -0.0807    -3.113    -1.111    -1.038  0.6738 -0.6470 -0.3569
              Bcc     0.1616     6.233     2.224     2.079  0.7207  0.4691  0.5104
 
              Baa    -0.0028    -1.487    -0.531    -0.496 -0.6841  0.2000  0.7014
    10 H(1)   Bbb    -0.0025    -1.351    -0.482    -0.451  0.5372 -0.5122  0.6701
              Bcc     0.0053     2.838     1.013     0.947  0.4933  0.8352  0.2430
 
              Baa    -0.0056    -2.967    -1.059    -0.990 -0.4380  0.2508  0.8633
    11 H(1)   Bbb    -0.0051    -2.722    -0.971    -0.908  0.8489 -0.2006  0.4890
              Bcc     0.0107     5.690     2.030     1.898  0.2959  0.9470 -0.1251
 
              Baa    -0.0143    -7.619    -2.719    -2.542 -0.3491  0.8899 -0.2936
    12 H(1)   Bbb    -0.0053    -2.811    -1.003    -0.938  0.8916  0.2190 -0.3963
              Bcc     0.0195    10.430     3.722     3.479  0.2883  0.4001  0.8699
 
              Baa    -0.0153    -2.055    -0.733    -0.686 -0.2667 -0.3129  0.9116
    13 C(13)  Bbb     0.0029     0.384     0.137     0.128  0.1620  0.9178  0.3625
              Bcc     0.0125     1.671     0.596     0.557  0.9501 -0.2443  0.1941
 
              Baa    -0.0034    -1.803    -0.643    -0.601 -0.5421 -0.4273  0.7235
    14 H(1)   Bbb    -0.0028    -1.478    -0.527    -0.493 -0.1779  0.8999  0.3982
              Bcc     0.0061     3.280     1.171     1.094  0.8213 -0.0871  0.5638
 
              Baa    -0.0865     6.257     2.233     2.087  0.6586  0.5683  0.4932
    15 O(17)  Bbb    -0.0709     5.131     1.831     1.711 -0.3352 -0.3652  0.8685
              Bcc     0.1574   -11.388    -4.064    -3.799 -0.6737  0.7373  0.0500
 
              Baa    -0.0068     0.496     0.177     0.165 -0.1745 -0.3449  0.9223
    16 O(17)  Bbb    -0.0023     0.166     0.059     0.055  0.3062  0.8712  0.3837
              Bcc     0.0091    -0.662    -0.236    -0.221  0.9359 -0.3493  0.0464
 
              Baa    -0.0016    -0.863    -0.308    -0.288 -0.3285 -0.4968  0.8033
    17 H(1)   Bbb    -0.0013    -0.708    -0.253    -0.236  0.2370  0.7799  0.5793
              Bcc     0.0029     1.570     0.560     0.524  0.9143 -0.3807  0.1385
 
              Baa    -0.0053    -0.705    -0.252    -0.235  0.1571 -0.0112  0.9875
    18 C(13)  Bbb    -0.0047    -0.626    -0.223    -0.209  0.7629  0.6364 -0.1141
              Bcc     0.0099     1.331     0.475     0.444 -0.6272  0.7713  0.1085
 
              Baa    -0.0029    -0.394    -0.141    -0.131 -0.2971 -0.5148  0.8042
    19 C(13)  Bbb    -0.0027    -0.360    -0.128    -0.120  0.4161  0.6882  0.5943
              Bcc     0.0056     0.754     0.269     0.251  0.8594 -0.5112 -0.0097
 
              Baa    -0.0028    -0.378    -0.135    -0.126  0.1972  0.7874 -0.5841
    20 C(13)  Bbb    -0.0024    -0.319    -0.114    -0.107  0.0210  0.5922  0.8055
              Bcc     0.0052     0.697     0.249     0.233  0.9801 -0.1711  0.1002
 
              Baa    -0.0016    -0.843    -0.301    -0.281  0.6108  0.6462  0.4575
    21 H(1)   Bbb    -0.0015    -0.810    -0.289    -0.270 -0.0571 -0.5404  0.8395
              Bcc     0.0031     1.653     0.590     0.552  0.7897 -0.5389 -0.2932
 
              Baa    -0.0013    -0.702    -0.251    -0.234  0.3927  0.5795  0.7141
    22 H(1)   Bbb    -0.0012    -0.635    -0.227    -0.212 -0.5170 -0.5031  0.6926
              Bcc     0.0025     1.338     0.477     0.446  0.7606 -0.6411  0.1021
 
              Baa    -0.0077    -1.036    -0.370    -0.346  0.2489 -0.3501  0.9031
    23 C(13)  Bbb    -0.0018    -0.241    -0.086    -0.080 -0.0733  0.9229  0.3780
              Bcc     0.0095     1.277     0.456     0.426  0.9658  0.1603 -0.2040
 
              Baa    -0.0013    -0.699    -0.249    -0.233  0.0143 -0.1352  0.9907
    24 H(1)   Bbb    -0.0013    -0.673    -0.240    -0.225  0.1197  0.9839  0.1325
              Bcc     0.0026     1.372     0.490     0.458  0.9927 -0.1167 -0.0303
 
              Baa    -0.0024    -1.271    -0.453    -0.424  0.3479  0.7502 -0.5623
    25 H(1)   Bbb    -0.0022    -1.149    -0.410    -0.383 -0.1179  0.6300  0.7676
              Bcc     0.0045     2.419     0.863     0.807  0.9301 -0.2007  0.3076
 
              Baa    -0.0149    -2.005    -0.715    -0.669  0.1827 -0.2923  0.9387
    26 C(13)  Bbb     0.0021     0.288     0.103     0.096 -0.2410  0.9124  0.3310
              Bcc     0.0128     1.717     0.613     0.573  0.9532  0.2867 -0.0962
 
              Baa    -0.0780    -3.009    -1.074    -1.004  0.4311 -0.2247  0.8739
    27 N(14)  Bbb    -0.0771    -2.972    -1.061    -0.991  0.4508  0.8926  0.0072
              Bcc     0.1551     5.981     2.134     1.995  0.7817 -0.3908 -0.4861
 
              Baa    -0.0056    -2.984    -1.065    -0.995  0.3430  0.4706  0.8130
    28 H(1)   Bbb    -0.0051    -2.702    -0.964    -0.901  0.7920  0.3204 -0.5196
              Bcc     0.0107     5.686     2.029     1.897 -0.5050  0.8221 -0.2628
 
              Baa    -0.0037    -1.984    -0.708    -0.662  0.3367 -0.1254  0.9332
    29 H(1)   Bbb    -0.0030    -1.583    -0.565    -0.528  0.8636  0.4361 -0.2530
              Bcc     0.0067     3.567     1.273     1.190 -0.3752  0.8911  0.2551
 
              Baa    -0.0034    -1.835    -0.655    -0.612  0.5023 -0.4220  0.7547
    30 H(1)   Bbb    -0.0027    -1.419    -0.506    -0.473  0.1055  0.8962  0.4309
              Bcc     0.0061     3.254     1.161     1.085  0.8582  0.1368 -0.4947
 
              Baa    -0.0138    -7.384    -2.635    -2.463  0.3430  0.9218 -0.1805
    31 H(1)   Bbb    -0.0053    -2.821    -1.006    -0.941  0.8614 -0.2320  0.4518
              Bcc     0.0191    10.205     3.641     3.404 -0.3746  0.3105  0.8737
 
              Baa    -0.0897     6.493     2.317     2.166  0.7373 -0.5276 -0.4220
    32 O(17)  Bbb    -0.0741     5.360     1.913     1.788  0.2371 -0.3829  0.8928
              Bcc     0.1638   -11.853    -4.230    -3.954  0.6326  0.7583  0.1572
 
              Baa    -0.0068     0.491     0.175     0.164  0.0271 -0.4019  0.9153
    33 O(17)  Bbb    -0.0028     0.202     0.072     0.068 -0.3689  0.8470  0.3828
              Bcc     0.0096    -0.694    -0.248    -0.231  0.9291  0.3480  0.1254
 
              Baa    -0.0016    -0.869    -0.310    -0.290  0.2941 -0.5738  0.7644
    34 H(1)   Bbb    -0.0013    -0.699    -0.250    -0.233 -0.2839  0.7112  0.6431
              Bcc     0.0029     1.568     0.560     0.523  0.9126  0.4061 -0.0463
 
              Baa    -4.2610  -603.274  -215.263  -201.231 -0.0015 -0.4762  0.8793
    35 Cu(63) Bbb     1.9819   280.597   100.124    93.597  0.6926 -0.6348 -0.3426
              Bcc     2.2791   322.677   115.139   107.633  0.7214  0.6085  0.3308
 
              Baa    -0.0058    -0.304    -0.108    -0.101 -0.3058  0.8889  0.3412
    36 Cl(35) Bbb    -0.0050    -0.263    -0.094    -0.088  0.9502  0.3078  0.0496
              Bcc     0.0108     0.567     0.202     0.189  0.0609 -0.3394  0.9387
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Feb 24 21:37:35 2022, MaxMem=  1073741824 cpu:         3.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        = 1.35210903D-01-1.53534948D+00-6.71539413D+00
 Polarizability= 2.31147785D+02-3.52068132D-01 2.00663009D+02
                 1.92416539D+00 1.34297920D+00 1.81997853D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---   -0.0044   -0.0025    0.0017    7.2209   14.4482   16.3363
 Low frequencies ---   37.3017   47.8767   56.5587
 Diagonal vibrational polarizability:
      222.7485778     183.6955148     230.5654293
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     35.2878                47.6601                56.1238
 Red. masses --      4.7145                 5.9864                 5.1644
 Frc consts  --      0.0035                 0.0080                 0.0096
 IR Inten    --      5.6771                 2.8465                 9.4976
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.12  -0.09  -0.03    -0.07  -0.02  -0.13    -0.08   0.10   0.05
     2   6     0.08   0.00  -0.12    -0.05   0.01  -0.12    -0.06   0.02   0.10
     3   6     0.04  -0.07   0.07    -0.03   0.05  -0.09    -0.04   0.05  -0.05
     4   1     0.16  -0.14  -0.03    -0.09  -0.08  -0.10    -0.09   0.17   0.03
     5   1     0.16  -0.13  -0.05    -0.10  -0.02  -0.21    -0.09   0.12   0.11
     6   6    -0.04  -0.01   0.04     0.01   0.08   0.00     0.00   0.00  -0.03
     7   1     0.07  -0.12   0.16    -0.04   0.02  -0.08    -0.08   0.08  -0.12
     8   1     0.00  -0.05   0.09    -0.01   0.11  -0.15     0.01   0.00  -0.05
     9   7     0.00   0.04  -0.06    -0.02   0.04  -0.05    -0.02  -0.03   0.02
    10   1     0.06   0.03  -0.14    -0.04   0.06  -0.16    -0.06  -0.03   0.14
    11   1     0.12   0.00  -0.19    -0.07  -0.03  -0.11    -0.08   0.03   0.14
    12   1    -0.04   0.11  -0.08    -0.02   0.07  -0.05    -0.01  -0.08   0.04
    13   6    -0.04  -0.02   0.07     0.03   0.02   0.10     0.01   0.00  -0.03
    14   1    -0.11   0.02   0.07     0.03   0.17   0.01     0.04   0.00  -0.05
    15   8    -0.02   0.01   0.00     0.04  -0.05   0.13    -0.02  -0.05   0.06
    16   8    -0.08  -0.06   0.17     0.05   0.03   0.18     0.04   0.04  -0.11
    17   1    -0.09  -0.08   0.22     0.05   0.09   0.14     0.06   0.08  -0.17
    18   6    -0.09  -0.03  -0.03     0.06  -0.02   0.14    -0.03  -0.02  -0.14
    19   6    -0.09  -0.07   0.13     0.06   0.03   0.19    -0.02   0.02   0.07
    20   6    -0.09  -0.09   0.19     0.01   0.07   0.09    -0.11   0.00   0.20
    21   1     0.01  -0.07   0.16     0.10  -0.04   0.21     0.13   0.08   0.11
    22   1    -0.19  -0.09   0.16     0.06   0.09   0.26    -0.11  -0.01   0.09
    23   6     0.03  -0.05   0.07     0.01  -0.02  -0.02     0.00   0.01   0.07
    24   1    -0.05  -0.12   0.30     0.01   0.08   0.10    -0.07   0.03   0.38
    25   1    -0.21  -0.09   0.18    -0.03   0.16   0.07    -0.29  -0.04   0.19
    26   6     0.03  -0.01   0.00    -0.01   0.04  -0.14    -0.04   0.04  -0.01
    27   7    -0.01   0.01  -0.01     0.02  -0.05   0.06     0.00   0.03  -0.03
    28   1    -0.20  -0.05  -0.07     0.03   0.02   0.14    -0.17  -0.15  -0.21
    29   1    -0.05   0.01  -0.11     0.10  -0.07   0.17     0.08   0.04  -0.30
    30   1     0.13  -0.11   0.10     0.02  -0.12  -0.04     0.12  -0.04   0.10
    31   1     0.03   0.05  -0.02     0.01  -0.12   0.07     0.01   0.11  -0.04
    32   8     0.01   0.06  -0.11     0.00   0.02  -0.09    -0.06   0.04  -0.05
    33   8     0.06  -0.04   0.04    -0.05   0.11  -0.30    -0.06   0.06  -0.01
    34   1     0.07  -0.09   0.11    -0.06   0.12  -0.32    -0.05   0.07   0.02
    35  29     0.00   0.05  -0.07     0.02  -0.04   0.02    -0.01  -0.02   0.00
    36  17     0.04   0.08  -0.05    -0.05  -0.08   0.00     0.23  -0.10  -0.03
                      4                      5                      6
                      A                      A                      A
 Frequencies --     63.4773                79.8184                87.7286
 Red. masses --      3.6660                 5.7061                 5.1139
 Frc consts  --      0.0087                 0.0214                 0.0232
 IR Inten    --      5.6025                 4.5709                14.3953
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.12  -0.03   0.08    -0.12   0.09   0.06    -0.06   0.06   0.11
     2   6    -0.02  -0.02  -0.11    -0.12   0.02   0.07     0.00   0.01   0.21
     3   6     0.03   0.06   0.27    -0.10   0.05  -0.01    -0.01  -0.01  -0.02
     4   1     0.28  -0.11   0.06    -0.11   0.14   0.03    -0.12   0.13   0.10
     5   1     0.11  -0.02   0.10    -0.13   0.11   0.11    -0.06   0.07   0.13
     6   6    -0.05   0.01   0.07    -0.07   0.02   0.01     0.03  -0.02   0.04
     7   1     0.21   0.09   0.43    -0.13   0.07  -0.06    -0.09   0.00  -0.11
     8   1    -0.17   0.13   0.38    -0.06   0.02  -0.01     0.07  -0.07  -0.05
     9   7    -0.04   0.01  -0.03    -0.10  -0.03  -0.01     0.02  -0.04   0.10
    10   1    -0.17   0.06  -0.13    -0.14  -0.03   0.12     0.06  -0.07   0.25
    11   1     0.04  -0.11  -0.26    -0.13   0.03   0.09    -0.03   0.08   0.30
    12   1    -0.06   0.08  -0.04    -0.15  -0.09  -0.02     0.00  -0.12   0.10
    13   6     0.02   0.05  -0.05    -0.02   0.00   0.04     0.02  -0.01   0.02
    14   1    -0.18  -0.08   0.09    -0.06   0.07   0.02     0.08  -0.02   0.03
    15   8     0.04   0.04  -0.08     0.03  -0.02  -0.04     0.06   0.06  -0.11
    16   8     0.06   0.09  -0.10    -0.01   0.00   0.17    -0.03  -0.07   0.12
    17   1     0.04   0.09  -0.06    -0.04   0.02   0.22    -0.06  -0.12   0.21
    18   6     0.04   0.00   0.01     0.14   0.00   0.14     0.01   0.01  -0.17
    19   6     0.05   0.03   0.05     0.14   0.04   0.05     0.02   0.01   0.01
    20   6     0.00   0.04   0.05     0.12   0.07  -0.04    -0.04  -0.01   0.12
    21   1     0.08   0.03   0.06     0.08   0.00   0.04     0.14   0.06   0.04
    22   1     0.04   0.04   0.07     0.20   0.08   0.06    -0.07  -0.02   0.02
    23   6     0.01   0.01   0.02     0.03   0.01   0.02     0.07   0.02   0.01
    24   1     0.01   0.06   0.08     0.09   0.09  -0.14     0.00   0.00   0.27
    25   1    -0.03   0.05   0.05     0.22   0.10  -0.03    -0.19  -0.05   0.11
    26   6    -0.03   0.01   0.01    -0.02  -0.02   0.05     0.04   0.02  -0.01
    27   7     0.02  -0.01   0.00     0.08  -0.05   0.03     0.06   0.05  -0.09
    28   1     0.02  -0.01   0.00     0.20   0.09   0.17    -0.11  -0.09  -0.22
    29   1     0.08  -0.01  -0.01     0.11  -0.07   0.24     0.09   0.06  -0.29
    30   1     0.02   0.01   0.03    -0.02   0.07   0.02     0.17   0.00   0.04
    31   1     0.04  -0.02   0.00     0.12  -0.14   0.03     0.08   0.12  -0.10
    32   8    -0.03  -0.03   0.02    -0.06   0.00  -0.09     0.04  -0.04   0.04
    33   8    -0.06   0.04   0.00    -0.02  -0.05   0.22     0.00   0.06  -0.04
    34   1    -0.05   0.07   0.00     0.02  -0.06   0.32     0.00   0.11  -0.08
    35  29    -0.01  -0.03  -0.02    -0.01  -0.04  -0.12     0.05   0.01  -0.04
    36  17    -0.05  -0.09  -0.05     0.06   0.02  -0.08    -0.19  -0.06  -0.06
                      7                      8                      9
                      A                      A                      A
 Frequencies --    111.2497               133.7194               146.8652
 Red. masses --      6.7882                 9.4457                 4.9496
 Frc consts  --      0.0495                 0.0995                 0.0629
 IR Inten    --      7.1750                 6.9344                24.3085
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06   0.05   0.06     0.04   0.02   0.09     0.19   0.19   0.10
     2   6     0.09   0.05   0.10     0.02  -0.03   0.07     0.13   0.09   0.04
     3   6     0.02  -0.05  -0.02     0.03  -0.01   0.06     0.10   0.00  -0.04
     4   1     0.02   0.13   0.04     0.06   0.05   0.06     0.25   0.38  -0.01
     5   1     0.10   0.03   0.11     0.04   0.03   0.14     0.25   0.20   0.31
     6   6     0.00  -0.02  -0.01     0.02  -0.04   0.01     0.04   0.03  -0.07
     7   1    -0.04  -0.06  -0.08     0.03   0.01   0.04    -0.01  -0.01  -0.15
     8   1     0.09  -0.13  -0.02     0.02  -0.04   0.08     0.21  -0.16  -0.02
     9   7     0.03   0.04   0.02     0.00  -0.06  -0.02     0.05   0.04  -0.11
    10   1     0.13  -0.01   0.14     0.00  -0.07   0.12     0.07   0.01   0.13
    11   1     0.10   0.14   0.14     0.03   0.00   0.07     0.17   0.16   0.01
    12   1     0.03  -0.01   0.03    -0.04  -0.11  -0.02     0.00  -0.01  -0.12
    13   6    -0.06   0.00  -0.03     0.05  -0.08   0.08     0.03  -0.01   0.02
    14   1     0.01  -0.04  -0.02     0.00  -0.02   0.03     0.02   0.07  -0.06
    15   8    -0.07   0.06  -0.03    -0.04  -0.24   0.38    -0.01  -0.08   0.13
    16   8    -0.10  -0.04  -0.05     0.17   0.06  -0.14     0.04   0.00   0.05
    17   1    -0.09  -0.09  -0.04     0.23   0.19  -0.35     0.06   0.06  -0.04
    18   6    -0.06   0.05   0.23    -0.04   0.05  -0.02    -0.05   0.01   0.04
    19   6    -0.07  -0.03   0.10    -0.04   0.02  -0.05    -0.05  -0.01   0.05
    20   6     0.04  -0.01  -0.08    -0.01   0.00  -0.02    -0.04   0.01  -0.02
    21   1    -0.17  -0.16   0.09    -0.06   0.05  -0.06    -0.05  -0.07   0.06
    22   1    -0.05   0.02   0.14    -0.04   0.00  -0.08    -0.06   0.02   0.10
    23   6    -0.02  -0.02  -0.02     0.01   0.03   0.00    -0.05   0.00  -0.03
    24   1     0.02  -0.08  -0.24     0.00  -0.01  -0.01    -0.04  -0.01  -0.06
    25   1     0.19   0.09  -0.08    -0.01  -0.02  -0.01     0.00   0.05  -0.03
    26   6     0.04   0.00  -0.01     0.03   0.07  -0.06    -0.07  -0.04   0.04
    27   7    -0.04   0.00   0.08    -0.02   0.06   0.01    -0.03  -0.02  -0.04
    28   1     0.02   0.20   0.28    -0.02   0.04  -0.02    -0.05   0.08   0.05
    29   1    -0.16  -0.01   0.37    -0.06   0.07  -0.02    -0.06  -0.03   0.09
    30   1    -0.10  -0.02  -0.05     0.01   0.01  -0.01    -0.06   0.03  -0.02
    31   1    -0.04  -0.11   0.09    -0.03   0.07   0.01     0.01  -0.07  -0.05
    32   8     0.05   0.05   0.00    -0.03   0.21  -0.31    -0.04  -0.13   0.17
    33   8     0.09  -0.05  -0.03     0.11  -0.05   0.13    -0.12   0.03  -0.02
    34   1     0.07  -0.10  -0.04     0.15  -0.16   0.30    -0.14   0.11  -0.12
    35  29    -0.02   0.13  -0.01     0.03   0.01  -0.04    -0.01  -0.04  -0.09
    36  17     0.03  -0.25  -0.11    -0.19  -0.03  -0.02    -0.01   0.03   0.03
                     10                     11                     12
                      A                      A                      A
 Frequencies --    161.8534               175.2631               188.9013
 Red. masses --      4.7402                 8.4675                 4.0863
 Frc consts  --      0.0732                 0.1532                 0.0859
 IR Inten    --      9.2871                 6.6734                 4.4252
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.12  -0.12  -0.04    -0.07  -0.03   0.01     0.04   0.15   0.08
     2   6    -0.08  -0.10   0.00    -0.07   0.03  -0.01    -0.12  -0.02  -0.08
     3   6    -0.05   0.00   0.03    -0.11  -0.03   0.05    -0.03   0.03   0.01
     4   1    -0.15  -0.23   0.02    -0.07  -0.05   0.02     0.21   0.30  -0.05
     5   1    -0.17  -0.12  -0.15    -0.03  -0.05  -0.01     0.05   0.20   0.33
     6   6     0.00  -0.05   0.04    -0.14   0.00   0.02    -0.05  -0.04  -0.10
     7   1     0.03   0.02   0.09    -0.09  -0.04   0.09    -0.03   0.08  -0.04
     8   1    -0.12   0.10   0.02    -0.13  -0.02   0.07    -0.04  -0.08   0.09
     9   7    -0.03  -0.10   0.03    -0.10   0.05   0.01    -0.07  -0.06  -0.13
    10   1    -0.06  -0.08  -0.03    -0.06   0.04  -0.02    -0.33   0.00  -0.03
    11   1    -0.11  -0.13   0.03    -0.05   0.04  -0.02    -0.08  -0.12  -0.21
    12   1    -0.05  -0.10   0.03    -0.12   0.06   0.00    -0.07  -0.07  -0.13
    13   6     0.07  -0.05   0.01    -0.17  -0.02   0.05    -0.01  -0.07  -0.07
    14   1     0.01  -0.04   0.04    -0.16  -0.02   0.03    -0.11  -0.03  -0.09
    15   8     0.08  -0.07   0.00    -0.24  -0.09   0.25     0.02  -0.11  -0.09
    16   8     0.12   0.01  -0.01    -0.14   0.04  -0.16    -0.01  -0.09   0.08
    17   1     0.10   0.04   0.01    -0.07   0.07  -0.30    -0.02  -0.04   0.07
    18   6    -0.16   0.14   0.08     0.12  -0.02  -0.05    -0.02   0.03   0.03
    19   6    -0.17   0.02   0.12     0.13  -0.02   0.03    -0.03   0.01  -0.10
    20   6    -0.04   0.04  -0.05     0.11  -0.03   0.06     0.00  -0.04   0.03
    21   1    -0.17  -0.14   0.15     0.19  -0.02   0.05    -0.12   0.13  -0.16
    22   1    -0.24   0.07   0.23     0.09  -0.03   0.05     0.02  -0.08  -0.23
    23   6    -0.01   0.08  -0.06     0.14  -0.03   0.01     0.02   0.03   0.09
    24   1    -0.04  -0.07  -0.14     0.12  -0.02   0.10     0.01  -0.04   0.07
    25   1     0.04   0.15  -0.06     0.06  -0.03   0.05    -0.01  -0.14   0.04
    26   6     0.03   0.04   0.04     0.14  -0.05   0.04     0.08   0.07   0.04
    27   7    -0.04   0.11  -0.07     0.13  -0.01  -0.03    -0.02   0.06   0.11
    28   1    -0.19   0.28   0.09     0.07  -0.06  -0.08     0.06   0.01   0.05
    29   1    -0.20   0.11   0.15     0.16  -0.01  -0.10    -0.10   0.08   0.04
    30   1    -0.02   0.10  -0.05     0.18  -0.03   0.02     0.01  -0.01   0.08
    31   1     0.00   0.05  -0.07     0.15   0.01  -0.04    -0.03   0.10   0.11
    32   8     0.07  -0.02   0.18     0.18  -0.14   0.22     0.09   0.11   0.05
    33   8     0.04   0.04   0.01     0.11   0.02  -0.12     0.11   0.07  -0.08
    34   1     0.00   0.09  -0.11     0.07   0.08  -0.25     0.10   0.00  -0.07
    35  29     0.04   0.00  -0.06    -0.01   0.04  -0.04     0.00  -0.02   0.02
    36  17     0.04   0.02  -0.02     0.00   0.07  -0.08     0.00  -0.01   0.01
                     13                     14                     15
                      A                      A                      A
 Frequencies --    202.8845               210.5863               236.4038
 Red. masses --      3.6705                25.5251                 4.6506
 Frc consts  --      0.0890                 0.6669                 0.1531
 IR Inten    --      1.1275                70.9596                55.8526
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04   0.09   0.03    -0.05  -0.02  -0.03     0.01  -0.05   0.00
     2   6    -0.05   0.01  -0.06    -0.06   0.02  -0.06     0.06   0.00   0.05
     3   6     0.00   0.03   0.00    -0.09  -0.01   0.03    -0.01  -0.08  -0.02
     4   1     0.13   0.17  -0.04    -0.03  -0.05  -0.03    -0.06  -0.04   0.02
     5   1     0.05   0.12   0.15    -0.03  -0.04  -0.05     0.04  -0.08  -0.03
     6   6    -0.01   0.01  -0.04    -0.12   0.00  -0.02    -0.04  -0.02   0.01
     7   1     0.00   0.05  -0.03    -0.05  -0.01   0.08    -0.08  -0.13  -0.05
     8   1     0.01  -0.02   0.03    -0.14   0.01   0.05     0.05  -0.11  -0.06
     9   7     0.00   0.01  -0.02    -0.09   0.04  -0.04    -0.03  -0.01  -0.04
    10   1    -0.17   0.06  -0.06    -0.06   0.03  -0.07     0.16  -0.08   0.09
    11   1    -0.03  -0.08  -0.14    -0.04   0.02  -0.08     0.08   0.13   0.11
    12   1     0.03   0.03  -0.02    -0.11   0.04  -0.05    -0.07  -0.04  -0.05
    13   6    -0.04   0.00  -0.03    -0.09   0.00  -0.05     0.03  -0.02   0.00
    14   1    -0.01  -0.01  -0.05    -0.15  -0.03  -0.02    -0.06   0.01   0.02
    15   8    -0.05   0.01  -0.01    -0.06  -0.03  -0.10     0.08  -0.06  -0.05
    16   8    -0.09  -0.05   0.01    -0.07   0.01  -0.03     0.13   0.07   0.03
    17   1    -0.07  -0.07  -0.01    -0.09   0.02   0.01     0.07   0.15   0.09
    18   6    -0.01   0.05  -0.07     0.04   0.03  -0.08     0.08  -0.07  -0.05
    19   6     0.00   0.05   0.19     0.04  -0.02   0.00     0.10   0.12   0.01
    20   6    -0.01   0.12  -0.05     0.07  -0.03   0.01    -0.10   0.14   0.05
    21   1     0.17  -0.18   0.30     0.09  -0.04   0.02     0.17   0.19   0.02
    22   1    -0.13   0.19   0.43    -0.02  -0.02   0.03     0.16   0.15   0.01
    23   6     0.00   0.04  -0.16     0.12   0.00  -0.04    -0.13   0.00  -0.04
    24   1    -0.01   0.06  -0.10     0.09  -0.05   0.06    -0.10   0.26   0.15
    25   1     0.00   0.29  -0.07     0.02  -0.02   0.01    -0.22   0.14   0.04
    26   6     0.03  -0.01  -0.08     0.08  -0.01  -0.06    -0.01  -0.01  -0.01
    27   7     0.01   0.03  -0.13     0.09   0.04  -0.09    -0.08  -0.06   0.05
    28   1    -0.18   0.03  -0.14    -0.02   0.03  -0.10     0.05  -0.21  -0.08
    29   1     0.12   0.03  -0.15     0.06   0.04  -0.11     0.21  -0.07  -0.14
    30   1     0.01   0.03  -0.15     0.18  -0.01  -0.02    -0.14  -0.05  -0.06
    31   1    -0.03   0.02  -0.12     0.13   0.05  -0.10    -0.15  -0.04   0.07
    32   8     0.04  -0.01  -0.04     0.04  -0.05  -0.12     0.06   0.06   0.13
    33   8     0.10  -0.11   0.08     0.02   0.02   0.01     0.16  -0.17  -0.04
    34   1     0.07  -0.11   0.01     0.06   0.07   0.06     0.07  -0.27  -0.18
    35  29     0.01  -0.05   0.07     0.02   0.14  -0.23    -0.08   0.04  -0.02
    36  17    -0.01   0.00   0.02     0.01  -0.24   0.69     0.00   0.00   0.01
                     16                     17                     18
                      A                      A                      A
 Frequencies --    254.8158               279.8222               285.5254
 Red. masses --      4.6276                 3.6875                 6.1092
 Frc consts  --      0.1770                 0.1701                 0.2934
 IR Inten    --     25.5688                36.5070                41.9949
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.06   0.00     0.02   0.01   0.03    -0.03  -0.01  -0.04
     2   6     0.13   0.09   0.07    -0.04  -0.05  -0.03     0.05  -0.03   0.06
     3   6    -0.04  -0.15  -0.05     0.00  -0.06  -0.03     0.11   0.19   0.06
     4   1    -0.09  -0.02   0.02     0.08   0.09  -0.03    -0.09  -0.18   0.06
     5   1     0.14  -0.13  -0.04     0.03   0.03   0.14    -0.14   0.02  -0.24
     6   6    -0.12   0.03   0.05     0.00  -0.04  -0.01     0.17   0.03  -0.03
     7   1    -0.21  -0.28  -0.11    -0.08  -0.08  -0.10     0.33   0.30   0.19
     8   1     0.12  -0.23  -0.13     0.08  -0.13  -0.05    -0.12   0.36   0.13
     9   7    -0.07   0.09  -0.02    -0.01  -0.05  -0.01     0.11  -0.05   0.02
    10   1     0.31  -0.04   0.13    -0.13  -0.02  -0.03     0.14  -0.05   0.05
    11   1     0.16   0.30   0.17    -0.02  -0.11  -0.09     0.00   0.01   0.16
    12   1    -0.12   0.09  -0.04     0.02  -0.04   0.00     0.13  -0.10   0.03
    13   6    -0.06   0.06   0.02     0.05  -0.04   0.00     0.08   0.02  -0.01
    14   1    -0.14   0.06   0.06     0.00  -0.01   0.00     0.19  -0.02  -0.04
    15   8     0.00   0.01  -0.09     0.07  -0.06  -0.02     0.02   0.09   0.08
    16   8     0.04   0.18  -0.01     0.12   0.03   0.04    -0.05  -0.13   0.02
    17   1    -0.04   0.22   0.10     0.08   0.10   0.07     0.03  -0.20  -0.09
    18   6    -0.04   0.09   0.01     0.01  -0.04  -0.11     0.01   0.08   0.01
    19   6    -0.06  -0.02   0.01     0.02  -0.10   0.10     0.00   0.01  -0.01
    20   6     0.05  -0.04  -0.01     0.13  -0.06  -0.09     0.04  -0.02   0.03
    21   1    -0.08  -0.07   0.01     0.14  -0.32   0.19    -0.02   0.04  -0.03
    22   1    -0.11  -0.05   0.02    -0.12   0.00   0.29    -0.02  -0.03  -0.05
    23   6     0.09   0.04   0.02     0.07  -0.02   0.02     0.08   0.02   0.02
    24   1     0.06  -0.11  -0.05     0.10  -0.14  -0.30     0.06  -0.04   0.06
    25   1     0.10  -0.03   0.00     0.34   0.04  -0.09     0.02  -0.04   0.03
    26   6     0.07   0.05   0.00     0.01  -0.02   0.02     0.08   0.02   0.00
    27   7     0.05   0.09  -0.02     0.05   0.01   0.01     0.05   0.07  -0.02
    28   1    -0.04   0.14   0.02    -0.15  -0.17  -0.18     0.03   0.12   0.02
    29   1    -0.11   0.10   0.05     0.11   0.04  -0.28    -0.04   0.07   0.05
    30   1     0.10   0.04   0.03     0.02   0.04   0.01     0.11   0.00   0.03
    31   1     0.08   0.09  -0.02     0.02   0.09   0.01     0.09   0.06  -0.03
    32   8     0.05   0.03  -0.06    -0.01  -0.04  -0.03     0.07   0.00  -0.02
    33   8     0.06   0.08   0.00    -0.07   0.08   0.00     0.10   0.02  -0.03
    34   1     0.07   0.08   0.05    -0.03   0.12   0.08     0.09  -0.02  -0.03
    35  29    -0.05  -0.12   0.02    -0.09   0.09   0.04    -0.20  -0.06  -0.04
    36  17     0.00  -0.01   0.01     0.00   0.01  -0.01     0.01  -0.01   0.02
                     19                     20                     21
                      A                      A                      A
 Frequencies --    309.7049               334.7306               427.2716
 Red. masses --      2.2480                 3.6169                 3.9194
 Frc consts  --      0.1270                 0.2388                 0.4216
 IR Inten    --      4.0660                34.0063                10.1607
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.02  -0.04     0.02   0.01   0.03     0.01   0.00   0.00
     2   6     0.08   0.07   0.07    -0.07  -0.06  -0.05     0.00  -0.01   0.00
     3   6    -0.01   0.09   0.07     0.03  -0.06  -0.06     0.01   0.01   0.00
     4   1    -0.14  -0.15   0.06     0.10   0.10  -0.04     0.02  -0.01   0.00
     5   1    -0.04  -0.05  -0.22     0.01   0.04   0.15     0.00   0.01   0.00
     6   6    -0.02   0.01  -0.06     0.06   0.03   0.11     0.00  -0.02  -0.05
     7   1     0.16   0.16   0.20    -0.15  -0.14  -0.18     0.06   0.05   0.02
     8   1    -0.21   0.20   0.15     0.23  -0.14  -0.16    -0.04   0.01   0.04
     9   7    -0.02   0.03  -0.07     0.04  -0.02   0.08     0.06   0.02   0.10
    10   1     0.26  -0.07   0.13    -0.23   0.08  -0.13    -0.04   0.07  -0.06
    11   1     0.07   0.25   0.21    -0.07  -0.25  -0.18    -0.02  -0.09  -0.04
    12   1    -0.05  -0.03  -0.07     0.01   0.03   0.07     0.16   0.05   0.12
    13   6    -0.01  -0.02  -0.05     0.00   0.06   0.09    -0.04   0.00  -0.06
    14   1    -0.08  -0.03  -0.05     0.12   0.08   0.10     0.05  -0.12  -0.08
    15   8    -0.02  -0.06  -0.02    -0.01   0.16   0.05    -0.04  -0.08  -0.03
    16   8    -0.03  -0.04   0.02    -0.06   0.01  -0.07     0.01   0.06   0.07
    17   1    -0.01  -0.01  -0.04    -0.04  -0.13   0.00    -0.01   0.22  -0.01
    18   6    -0.01  -0.07  -0.07    -0.01  -0.07  -0.06     0.02   0.10  -0.01
    19   6     0.00  -0.04   0.06     0.00  -0.02   0.04     0.01   0.00   0.00
    20   6     0.04   0.00  -0.07     0.04   0.01  -0.06     0.08  -0.03   0.04
    21   1     0.08  -0.17   0.11     0.06  -0.12   0.08     0.01   0.00   0.00
    22   1    -0.06   0.04   0.18    -0.04   0.04   0.13    -0.05  -0.04  -0.01
    23   6    -0.04   0.00   0.05    -0.06   0.02   0.09    -0.01   0.01   0.12
    24   1     0.00  -0.04  -0.25    -0.01  -0.02  -0.26     0.05  -0.04  -0.10
    25   1     0.22   0.06  -0.06     0.25   0.04  -0.05     0.23  -0.06   0.05
    26   6    -0.02   0.03   0.05    -0.01   0.05   0.08    -0.12  -0.05   0.11
    27   7    -0.03  -0.02   0.07    -0.04  -0.01   0.09     0.08   0.02  -0.18
    28   1    -0.12  -0.23  -0.13    -0.11  -0.23  -0.12     0.05   0.29   0.02
    29   1     0.09   0.00  -0.24     0.09   0.00  -0.23    -0.05   0.01   0.14
    30   1    -0.12   0.04   0.03    -0.15   0.06   0.07     0.08   0.21   0.20
    31   1    -0.07   0.06   0.07    -0.04   0.05   0.08     0.27   0.00  -0.22
    32   8    -0.01   0.08   0.03     0.00   0.14   0.05    -0.12   0.12   0.04
    33   8     0.00   0.03  -0.02     0.06   0.01  -0.06     0.01  -0.15  -0.15
    34   1     0.00  -0.03   0.03     0.04  -0.12   0.01    -0.01  -0.48   0.05
    35  29     0.04  -0.02   0.00     0.01  -0.05  -0.07     0.00   0.00   0.01
    36  17     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
                     22                     23                     24
                      A                      A                      A
 Frequencies --    451.3347               474.7716               490.8806
 Red. masses --      4.0273                 4.5499                 4.8210
 Frc consts  --      0.4834                 0.6043                 0.6844
 IR Inten    --     42.5544                23.9351                 9.2159
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.02   0.01     0.01  -0.02   0.01    -0.01   0.05  -0.02
     2   6    -0.01  -0.07   0.01     0.00  -0.07   0.02     0.00   0.20  -0.06
     3   6     0.07   0.02  -0.02     0.04   0.00  -0.01    -0.08   0.00   0.01
     4   1     0.06  -0.04   0.00     0.02  -0.02   0.00    -0.04   0.05   0.00
     5   1    -0.04   0.02   0.00    -0.04   0.01   0.01     0.10  -0.03  -0.06
     6   6     0.05  -0.03  -0.10     0.02  -0.01  -0.03    -0.02   0.01   0.08
     7   1     0.15   0.09   0.01     0.05   0.01   0.00    -0.09   0.00   0.00
     8   1    -0.02   0.02   0.06     0.02   0.00   0.01    -0.05   0.01  -0.01
     9   7     0.13   0.00   0.19     0.00  -0.07  -0.04     0.07   0.24   0.24
    10   1    -0.10   0.10  -0.11     0.02  -0.11   0.05    -0.10   0.43  -0.23
    11   1    -0.04  -0.25  -0.07     0.00  -0.03   0.05    -0.04  -0.04  -0.18
    12   1     0.27   0.01   0.23    -0.03  -0.10  -0.04     0.18   0.34   0.26
    13   6    -0.11   0.05  -0.12    -0.03   0.05  -0.02     0.02  -0.11   0.02
    14   1     0.15  -0.25  -0.17     0.01  -0.03  -0.04     0.06  -0.02   0.05
    15   8    -0.12  -0.10  -0.04    -0.04   0.04   0.01     0.08  -0.18  -0.06
    16   8    -0.03   0.17   0.14    -0.02   0.07   0.04     0.04  -0.14  -0.08
    17   1    -0.04   0.49  -0.07    -0.02   0.16  -0.03     0.01  -0.29   0.09
    18   6     0.00  -0.07   0.01    -0.07   0.11  -0.05    -0.03   0.02  -0.01
    19   6     0.00  -0.02   0.00    -0.06   0.15   0.00    -0.03   0.06   0.00
    20   6    -0.06   0.00  -0.03     0.10   0.08   0.05     0.02   0.04   0.01
    21   1    -0.01  -0.03   0.00    -0.09   0.27  -0.03    -0.05   0.11  -0.02
    22   1     0.04   0.02   0.01    -0.07   0.04  -0.12    -0.01   0.02  -0.05
    23   6    -0.02   0.00  -0.06     0.04   0.00   0.09     0.00   0.00   0.03
    24   1    -0.04   0.02   0.04     0.06   0.01  -0.16     0.01   0.01  -0.07
    25   1    -0.13   0.01  -0.04     0.29   0.14   0.06     0.09   0.06   0.01
    26   6     0.06   0.05  -0.04     0.00  -0.12  -0.02     0.02  -0.03  -0.01
    27   7    -0.04  -0.04   0.07    -0.04   0.15   0.22    -0.03   0.04   0.09
    28   1    -0.02  -0.14   0.00    -0.17  -0.17  -0.11    -0.08  -0.10  -0.04
    29   1     0.03  -0.05  -0.05     0.05   0.23  -0.29     0.03   0.07  -0.12
    30   1    -0.06  -0.08  -0.09    -0.01  -0.08   0.05    -0.03  -0.04   0.00
    31   1    -0.08  -0.05   0.08    -0.16   0.27   0.24    -0.04   0.08   0.09
    32   8     0.06  -0.01   0.00    -0.04  -0.21  -0.09     0.00  -0.08  -0.04
    33   8     0.02   0.09   0.07    -0.02  -0.13  -0.07     0.00  -0.02  -0.01
    34   1     0.01   0.24  -0.04     0.00  -0.22   0.03     0.01  -0.02   0.01
    35  29    -0.01  -0.01  -0.03     0.03   0.00  -0.01    -0.02  -0.01  -0.02
    36  17     0.00   0.00  -0.01     0.00   0.00  -0.01     0.00   0.00  -0.01
                     25                     26                     27
                      A                      A                      A
 Frequencies --    551.7106               553.8288               601.4016
 Red. masses --      1.2043                 1.2425                 1.8512
 Frc consts  --      0.2160                 0.2245                 0.3945
 IR Inten    --    121.0089               226.0194                13.8900
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01  -0.01     0.01   0.03  -0.03    -0.04  -0.07   0.13
     2   6     0.00   0.00   0.00     0.02  -0.03   0.00    -0.07   0.08   0.03
     3   6     0.00   0.01   0.00     0.00   0.03  -0.01     0.12  -0.03   0.02
     4   1     0.01   0.01  -0.01     0.05   0.07  -0.07    -0.22  -0.37   0.33
     5   1     0.00   0.01   0.01    -0.01   0.06   0.04    -0.12  -0.14  -0.31
     6   6     0.00   0.00   0.00     0.01  -0.01   0.00     0.04   0.04  -0.07
     7   1     0.01   0.01   0.01     0.08   0.05   0.06    -0.09  -0.05  -0.19
     8   1    -0.01   0.02   0.00    -0.09   0.08   0.03     0.32  -0.18  -0.03
     9   7     0.01   0.00   0.00     0.02  -0.03   0.00     0.00   0.05  -0.06
    10   1     0.01  -0.01   0.00     0.06  -0.06   0.01    -0.28   0.17   0.02
    11   1     0.00   0.00   0.01     0.00  -0.01   0.05     0.00  -0.05  -0.18
    12   1     0.00   0.00   0.00     0.01  -0.02   0.00    -0.02  -0.05  -0.05
    13   6    -0.01   0.00   0.01    -0.04  -0.02   0.03     0.02   0.03  -0.06
    14   1     0.01   0.01   0.00     0.04   0.03   0.01    -0.06  -0.01  -0.05
    15   8     0.00  -0.01   0.00    -0.03  -0.03   0.00    -0.01  -0.02   0.02
    16   8     0.00   0.01  -0.01     0.02   0.06  -0.06     0.00   0.00  -0.01
    17   1    -0.06  -0.06   0.16    -0.32  -0.31   0.83    -0.11  -0.15   0.31
    18   6     0.00   0.01   0.00     0.00   0.00   0.00     0.02   0.02   0.00
    19   6     0.00  -0.02   0.00     0.00   0.00   0.00     0.01  -0.02   0.00
    20   6     0.03  -0.02   0.01    -0.01   0.00   0.00    -0.01  -0.01  -0.01
    21   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.05  -0.08   0.02
    22   1    -0.02  -0.03  -0.01     0.00   0.01   0.01    -0.02   0.01   0.05
    23   6     0.01   0.00   0.02     0.00   0.00  -0.01     0.00   0.01  -0.02
    24   1     0.02  -0.02  -0.02     0.00   0.00   0.01     0.00   0.00   0.06
    25   1     0.07  -0.02   0.01    -0.02   0.00   0.00    -0.08  -0.03  -0.01
    26   6    -0.03   0.01  -0.02     0.01   0.00   0.00    -0.01   0.00   0.00
    27   7     0.02   0.02   0.02     0.00   0.00   0.00     0.01   0.02   0.02
    28   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.04   0.02   0.01
    29   1    -0.01   0.03  -0.02     0.00   0.00   0.00    -0.02   0.03   0.01
    30   1     0.02  -0.03   0.01     0.00   0.01   0.00     0.00   0.01  -0.02
    31   1     0.01   0.03   0.02     0.00   0.00   0.00    -0.03   0.03   0.03
    32   8    -0.03   0.03   0.00     0.01  -0.01   0.00    -0.01   0.00   0.01
    33   8     0.01  -0.06   0.05     0.00   0.01  -0.01    -0.01  -0.01   0.00
    34   1    -0.24   0.37  -0.86     0.05  -0.07   0.17     0.00  -0.04   0.02
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --    605.5928               666.4534               677.0781
 Red. masses --      2.2070                 3.4552                 4.3264
 Frc consts  --      0.4769                 0.9042                 1.1686
 IR Inten    --      0.3729                13.9897                22.8748
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.02  -0.03     0.01  -0.01   0.00     0.00  -0.03   0.00
     2   6     0.02  -0.01  -0.01     0.00   0.00   0.00     0.00   0.05   0.00
     3   6    -0.02   0.01  -0.01    -0.03  -0.03   0.00    -0.17  -0.12   0.02
     4   1     0.04   0.08  -0.07     0.02   0.03  -0.02     0.02   0.13  -0.09
     5   1     0.02   0.03   0.06     0.04  -0.02   0.05     0.18  -0.10   0.17
     6   6     0.00   0.00   0.03    -0.02  -0.02  -0.06    -0.08  -0.08  -0.20
     7   1     0.02   0.01   0.04     0.00  -0.02   0.03     0.01  -0.06   0.15
     8   1    -0.06   0.04   0.00    -0.07  -0.03   0.03    -0.35  -0.09   0.14
     9   7     0.01   0.00   0.02    -0.03   0.01   0.03    -0.02   0.04   0.07
    10   1     0.05  -0.02  -0.01     0.02   0.01  -0.01     0.02   0.09  -0.05
    11   1     0.00   0.00   0.03     0.01   0.02   0.00     0.00   0.02  -0.01
    12   1    -0.01   0.01   0.01     0.07   0.02   0.06     0.18   0.02   0.14
    13   6    -0.01  -0.01   0.02     0.04   0.01  -0.06     0.14   0.04  -0.19
    14   1     0.03   0.01   0.02    -0.03  -0.07  -0.07    -0.08  -0.28  -0.23
    15   8     0.00  -0.01  -0.01    -0.01   0.05   0.04    -0.04   0.19   0.15
    16   8    -0.01   0.00   0.00     0.03  -0.02   0.01     0.12  -0.05   0.05
    17   1     0.03   0.05  -0.11    -0.01  -0.05   0.12    -0.02  -0.13   0.38
    18   6     0.08   0.09  -0.01     0.06   0.09  -0.05    -0.02  -0.03   0.02
    19   6     0.08  -0.12  -0.03     0.09  -0.01  -0.01    -0.03  -0.01   0.00
    20   6    -0.07  -0.07  -0.06    -0.07   0.00  -0.03     0.01   0.00   0.00
    21   1     0.25  -0.42   0.10     0.31  -0.23   0.11    -0.10   0.04  -0.03
    22   1    -0.12   0.04   0.29    -0.13   0.12   0.26     0.04  -0.03  -0.06
    23   6     0.01   0.05  -0.07    -0.14  -0.04   0.16     0.05   0.03  -0.05
    24   1     0.01   0.03   0.31    -0.15   0.22  -0.09     0.05  -0.07   0.06
    25   1    -0.40  -0.18  -0.07     0.02  -0.10  -0.01    -0.06   0.02  -0.01
    26   6    -0.05   0.01  -0.01     0.11  -0.07   0.15    -0.04   0.03  -0.05
    27   7     0.03   0.12   0.13    -0.18   0.01  -0.07     0.07   0.01   0.05
    28   1     0.21   0.08   0.04     0.27   0.28   0.05    -0.09  -0.12  -0.02
    29   1    -0.11   0.16   0.05    -0.07  -0.05   0.22     0.02   0.04  -0.09
    30   1    -0.05   0.06  -0.09    -0.16   0.06   0.18     0.04   0.01  -0.06
    31   1    -0.15   0.15   0.16    -0.02   0.06  -0.11     0.03  -0.01   0.06
    32   8    -0.04   0.00   0.02     0.03  -0.10  -0.12    -0.02   0.03   0.04
    33   8    -0.02  -0.05  -0.02     0.05   0.06  -0.01    -0.01  -0.03   0.00
    34   1    -0.01  -0.17   0.07     0.00   0.23  -0.25     0.00  -0.10   0.06
    35  29     0.00   0.00  -0.01     0.01   0.00   0.00     0.00  -0.01  -0.01
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     31                     32                     33
                      A                      A                      A
 Frequencies --    715.5626               720.2443               786.3632
 Red. masses --      3.6749                 4.3176                 6.0314
 Frc consts  --      1.1086                 1.3196                 2.1974
 IR Inten    --     18.5897                18.2768                 8.5479
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.01   0.01    -0.08   0.05   0.04     0.01   0.00   0.00
     2   6    -0.01   0.03   0.00    -0.02   0.16  -0.01     0.00   0.00   0.00
     3   6    -0.02  -0.01   0.01    -0.11  -0.06   0.02     0.03   0.02  -0.01
     4   1    -0.07  -0.01   0.04    -0.28   0.02   0.12     0.00  -0.04   0.02
     5   1     0.01  -0.02  -0.04     0.13  -0.13  -0.13    -0.03   0.02  -0.04
     6   6     0.02  -0.04   0.02     0.07  -0.18   0.05    -0.01  -0.01  -0.01
     7   1     0.02   0.04   0.00     0.11   0.17   0.04     0.03   0.03  -0.03
     8   1    -0.04   0.00   0.02    -0.31   0.01   0.13     0.03   0.00   0.01
     9   7     0.05  -0.01  -0.05     0.25  -0.01  -0.16    -0.03   0.00   0.01
    10   1    -0.06   0.04   0.01    -0.28   0.25  -0.01     0.00  -0.02   0.01
    11   1    -0.02  -0.02  -0.02    -0.08  -0.14  -0.12     0.02   0.02  -0.01
    12   1     0.01  -0.03  -0.06     0.02  -0.15  -0.21     0.03   0.03   0.02
    13   6    -0.03  -0.04   0.04    -0.09  -0.15   0.13    -0.02  -0.04   0.03
    14   1     0.01   0.01   0.03     0.09  -0.05   0.07     0.00   0.04   0.00
    15   8    -0.02   0.02  -0.02    -0.09   0.12  -0.04    -0.02   0.02  -0.01
    16   8     0.02   0.01   0.00     0.09   0.04   0.01     0.03  -0.01   0.00
    17   1     0.01   0.08  -0.03     0.02   0.32  -0.04     0.01   0.05  -0.01
    18   6    -0.03  -0.12   0.06     0.01   0.04  -0.02     0.03  -0.05  -0.02
    19   6    -0.07   0.01   0.00     0.02   0.00   0.00     0.01  -0.09  -0.02
    20   6    -0.14   0.07  -0.12     0.03  -0.02   0.03     0.02  -0.03   0.07
    21   1    -0.21  -0.03  -0.04     0.07   0.00   0.02     0.09  -0.08   0.01
    22   1     0.18   0.15   0.01    -0.05  -0.03   0.01    -0.06  -0.11   0.00
    23   6     0.04   0.14   0.02    -0.02  -0.05   0.00    -0.08   0.12   0.10
    24   1    -0.05   0.00   0.16     0.00   0.02  -0.06    -0.06  -0.09  -0.27
    25   1    -0.36   0.02  -0.13     0.10  -0.01   0.04     0.38  -0.07   0.11
    26   6     0.04  -0.01   0.21     0.00  -0.01  -0.05    -0.12   0.35  -0.22
    27   7     0.18  -0.04   0.02    -0.06   0.01  -0.01    -0.03  -0.03  -0.03
    28   1    -0.19  -0.21  -0.01     0.06   0.07   0.01     0.14   0.05   0.03
    29   1     0.02   0.00  -0.13    -0.01  -0.01   0.05    -0.10  -0.07   0.10
    30   1    -0.11   0.45   0.04     0.02  -0.12   0.00     0.07  -0.16   0.09
    31   1     0.22  -0.08   0.01    -0.07   0.02  -0.01     0.10  -0.03  -0.06
    32   8    -0.09  -0.10  -0.10     0.03   0.02   0.02    -0.18  -0.24   0.04
    33   8     0.10   0.02  -0.05    -0.02   0.00   0.01     0.24   0.06   0.03
    34   1    -0.03  -0.06  -0.30     0.01   0.04   0.07     0.10  -0.44   0.02
    35  29     0.00   0.01   0.01     0.00  -0.01   0.00     0.01   0.01   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --    810.8119               858.5795               887.6649
 Red. masses --      5.7027                 2.3173                 2.8616
 Frc consts  --      2.2089                 1.0065                 1.3285
 IR Inten    --     13.0158                 6.8780                 5.0551
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.08  -0.01  -0.01    -0.04   0.07  -0.05     0.01   0.00  -0.01
     2   6    -0.01   0.03   0.00     0.01  -0.01  -0.07     0.00   0.01   0.00
     3   6    -0.20  -0.11   0.09     0.01   0.07   0.09     0.00   0.00   0.00
     4   1    -0.07   0.22  -0.12     0.11  -0.07  -0.04    -0.01   0.00   0.00
     5   1     0.21  -0.13   0.24    -0.15   0.13  -0.09     0.02  -0.01  -0.02
     6   6     0.09   0.04   0.12     0.02  -0.03   0.16     0.00   0.00   0.01
     7   1    -0.25  -0.22   0.14    -0.41  -0.09  -0.23     0.01   0.00   0.01
     8   1    -0.10   0.01  -0.08     0.49  -0.11  -0.17    -0.01   0.01  -0.01
     9   7     0.24  -0.04  -0.12     0.03   0.00  -0.01     0.00  -0.01   0.01
    10   1    -0.02   0.03   0.00     0.25  -0.11  -0.06    -0.02   0.02   0.00
    11   1    -0.13  -0.10   0.10    -0.08   0.12   0.18     0.00  -0.01  -0.02
    12   1    -0.08  -0.16  -0.21    -0.10   0.10  -0.07    -0.03  -0.03   0.00
    13   6     0.10   0.26  -0.18     0.01  -0.04  -0.17     0.00   0.00  -0.01
    14   1    -0.01  -0.21   0.10    -0.17  -0.23   0.18     0.01  -0.01   0.00
    15   8     0.14  -0.16   0.05    -0.12   0.02   0.01     0.00   0.00   0.00
    16   8    -0.20   0.07   0.01     0.08  -0.05   0.03     0.00   0.00   0.00
    17   1    -0.07  -0.31   0.03    -0.04   0.16   0.14     0.00   0.00   0.00
    18   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.01   0.01   0.04
    19   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.06  -0.01   0.08
    20   6    -0.01   0.00   0.01     0.00   0.00   0.00     0.16  -0.11   0.03
    21   1     0.01   0.00   0.00     0.00   0.00   0.00    -0.17   0.20  -0.05
    22   1    -0.01  -0.01   0.00     0.00   0.00   0.00     0.12  -0.25  -0.22
    23   6    -0.02   0.01   0.02     0.00   0.00   0.00     0.03   0.03  -0.16
    24   1    -0.02   0.00  -0.05     0.00   0.00   0.00     0.27  -0.19   0.35
    25   1     0.06   0.00   0.01     0.00   0.00   0.00    -0.19  -0.01  -0.01
    26   6    -0.01   0.04  -0.02     0.00   0.00   0.00    -0.01   0.01   0.14
    27   7     0.00  -0.01  -0.01     0.00   0.00   0.00    -0.19   0.04  -0.05
    28   1     0.02   0.03   0.01     0.00   0.00   0.00    -0.19  -0.09  -0.04
    29   1    -0.02  -0.02   0.03     0.00   0.00   0.00     0.32  -0.08  -0.09
    30   1     0.01  -0.02   0.02     0.00   0.00   0.00    -0.14   0.18  -0.19
    31   1    -0.01   0.00  -0.01    -0.01   0.00   0.00    -0.31  -0.03  -0.02
    32   8    -0.02  -0.04   0.00     0.00   0.00   0.00    -0.09  -0.01  -0.02
    33   8     0.03   0.01   0.00     0.00   0.00   0.00     0.07   0.05  -0.02
    34   1     0.01  -0.05  -0.01     0.00   0.00   0.00    -0.02  -0.13  -0.11
    35  29    -0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     37                     38                     39
                      A                      A                      A
 Frequencies --    917.6185               921.3973               941.5201
 Red. masses --      2.0606                 2.0179                 2.3273
 Frc consts  --      1.0223                 1.0094                 1.2155
 IR Inten    --      7.0426                 2.3006                 7.8651
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.12  -0.10   0.03     0.00   0.00   0.00     0.05   0.00  -0.10
     2   6    -0.11  -0.02  -0.01     0.00   0.00   0.00    -0.06   0.14   0.06
     3   6     0.11  -0.08   0.02     0.00   0.00   0.00     0.11  -0.06  -0.07
     4   1     0.22   0.25  -0.25    -0.01  -0.01   0.01    -0.15   0.25  -0.14
     5   1    -0.16   0.06   0.58     0.01   0.00  -0.02     0.26  -0.10  -0.01
     6   6     0.07   0.02  -0.02     0.00   0.00   0.00     0.07  -0.03   0.13
     7   1     0.26   0.00   0.09    -0.01   0.00   0.00     0.38  -0.11   0.27
     8   1    -0.03   0.09   0.02     0.00   0.00   0.00    -0.12   0.30  -0.12
     9   7     0.03   0.14  -0.05     0.00  -0.01   0.00    -0.12  -0.05   0.02
    10   1     0.30  -0.10  -0.06    -0.01   0.00   0.00    -0.29   0.17   0.10
    11   1    -0.16   0.25   0.26     0.00  -0.01  -0.01    -0.03   0.01  -0.09
    12   1     0.02   0.10  -0.05     0.00   0.00   0.00    -0.30  -0.17  -0.02
    13   6    -0.02  -0.03   0.01     0.00   0.00   0.00     0.01   0.02  -0.10
    14   1    -0.07   0.04   0.02     0.01  -0.01   0.00     0.04  -0.10   0.13
    15   8    -0.02   0.00  -0.01     0.00   0.00   0.00    -0.04  -0.01   0.01
    16   8     0.02  -0.01   0.00     0.00   0.00   0.00     0.01  -0.01   0.02
    17   1     0.00   0.04   0.00     0.00   0.00   0.00    -0.03   0.08   0.04
    18   6     0.00   0.00   0.00    -0.10  -0.02  -0.04     0.01  -0.01  -0.02
    19   6     0.00   0.00   0.00    -0.05   0.09  -0.10    -0.02   0.00   0.00
    20   6     0.01   0.00   0.00     0.15   0.08  -0.01    -0.01   0.01   0.02
    21   1     0.00  -0.01   0.00     0.16  -0.37   0.08     0.07   0.04   0.02
    22   1    -0.01   0.00   0.00    -0.32   0.30   0.30    -0.06  -0.02   0.00
    23   6     0.00   0.00   0.00     0.09  -0.01   0.03     0.01   0.00  -0.02
    24   1     0.02   0.00   0.03     0.27   0.11   0.44    -0.02  -0.05  -0.07
    25   1    -0.02  -0.01   0.00    -0.25  -0.18  -0.02     0.06   0.08   0.01
    26   6     0.00   0.00   0.00    -0.01   0.02   0.00     0.00  -0.01   0.02
    27   7    -0.01   0.00   0.00    -0.05  -0.11   0.02     0.02  -0.01   0.01
    28   1     0.00   0.00   0.00     0.09   0.03   0.04     0.10   0.05   0.02
    29   1     0.00  -0.01   0.00    -0.18  -0.12   0.13    -0.09  -0.03   0.07
    30   1    -0.01   0.00  -0.01    -0.02  -0.02  -0.02     0.02   0.01  -0.01
    31   1     0.00   0.00   0.00     0.04  -0.09  -0.01    -0.07   0.02   0.03
    32   8     0.00   0.00   0.00    -0.02   0.00   0.01     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.02   0.00   0.00     0.00   0.00   0.00
    34   1     0.00  -0.01   0.00     0.00  -0.04  -0.01     0.00   0.00  -0.01
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --    949.4495               963.5655               966.6785
 Red. masses --      1.6198                 2.8228                 2.3190
 Frc consts  --      0.8603                 1.5442                 1.2768
 IR Inten    --      8.8427                 9.6218                 6.9585
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.01   0.02     0.00  -0.01   0.01    -0.03  -0.10   0.13
     2   6     0.02  -0.04   0.00     0.02  -0.02   0.01     0.14  -0.11   0.03
     3   6    -0.02   0.02   0.00     0.00   0.01  -0.01    -0.08   0.08  -0.10
     4   1     0.02  -0.03   0.03    -0.03   0.03   0.00    -0.17   0.15   0.07
     5   1    -0.05   0.02   0.02     0.00   0.00   0.04    -0.02  -0.07   0.32
     6   6    -0.02   0.01  -0.02     0.00   0.01   0.01     0.02   0.06   0.08
     7   1    -0.06   0.03  -0.04     0.02   0.00   0.01     0.02   0.16  -0.06
     8   1     0.00  -0.03   0.01    -0.02   0.06  -0.03    -0.16   0.34  -0.21
     9   7     0.02   0.02   0.00     0.00   0.01  -0.01    -0.01   0.07  -0.03
    10   1     0.03  -0.01  -0.03    -0.04   0.02   0.00    -0.15   0.08  -0.04
    11   1     0.03  -0.03  -0.02     0.05  -0.04  -0.06     0.37  -0.23  -0.42
    12   1     0.00   0.01  -0.01    -0.05   0.00  -0.02    -0.21   0.08  -0.10
    13   6     0.00  -0.01   0.01     0.00   0.00  -0.02     0.00  -0.01  -0.08
    14   1     0.00   0.03  -0.02     0.00   0.02   0.02     0.06   0.13   0.08
    15   8     0.00   0.00   0.00    -0.01   0.00   0.00    -0.06  -0.01  -0.01
    16   8     0.00   0.00   0.00     0.01  -0.01   0.00     0.04  -0.04   0.01
    17   1     0.01  -0.01   0.00     0.00   0.02   0.01    -0.02   0.08   0.06
    18   6     0.05  -0.03  -0.09     0.16   0.20   0.00    -0.03  -0.01   0.01
    19   6    -0.08   0.01   0.00    -0.13   0.14   0.01     0.03  -0.02   0.00
    20   6    -0.03   0.02   0.07    -0.04  -0.13  -0.05     0.01   0.02   0.00
    21   1     0.24   0.21   0.07    -0.18  -0.01   0.03    -0.01  -0.03  -0.01
    22   1    -0.30  -0.14  -0.03    -0.39   0.08   0.08     0.08   0.00  -0.01
    23   6     0.04   0.02  -0.10    -0.05  -0.06   0.00     0.00   0.00   0.01
    24   1    -0.02  -0.28  -0.19     0.00  -0.26   0.00     0.00   0.08   0.03
    25   1     0.18   0.34   0.05    -0.09  -0.22  -0.05    -0.01  -0.01   0.00
    26   6     0.01  -0.02   0.08    -0.01   0.02  -0.01     0.00   0.00  -0.01
    27   7     0.03  -0.05   0.05     0.06  -0.13   0.03     0.00   0.01  -0.01
    28   1     0.42   0.17   0.07     0.02  -0.10  -0.09    -0.06   0.00   0.00
    29   1    -0.25  -0.12   0.25     0.58   0.12  -0.20    -0.04   0.01  -0.01
    30   1    -0.01   0.05  -0.11    -0.11  -0.10  -0.03     0.01   0.00   0.02
    31   1    -0.25   0.07   0.10     0.07  -0.24   0.04     0.00   0.02  -0.01
    32   8    -0.03   0.01  -0.01    -0.02   0.00   0.01     0.00   0.00   0.00
    33   8     0.01   0.02  -0.01     0.03   0.03   0.01     0.00   0.00   0.00
    34   1    -0.02  -0.04  -0.05     0.01  -0.02  -0.01     0.00   0.00   0.01
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --    985.1275               989.7583              1010.9576
 Red. masses --      2.4397                 2.3160                 2.3478
 Frc consts  --      1.3950                 1.3367                 1.4138
 IR Inten    --    124.9487                17.8904                 6.7653
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.07   0.09     0.00  -0.05   0.05     0.11  -0.09  -0.02
     2   6     0.01   0.11  -0.11     0.00   0.08  -0.07    -0.10   0.03   0.05
     3   6    -0.05   0.06  -0.01    -0.04   0.04  -0.01    -0.11   0.03   0.04
     4   1     0.17  -0.05   0.02     0.14  -0.05   0.01     0.28  -0.13  -0.06
     5   1     0.17  -0.16   0.21     0.13  -0.12   0.12     0.41  -0.27   0.04
     6   6     0.12  -0.09   0.01     0.08  -0.05   0.00     0.06   0.20  -0.05
     7   1    -0.09   0.32  -0.30    -0.07   0.20  -0.20    -0.28  -0.16   0.06
     8   1     0.02   0.02  -0.05     0.02   0.00  -0.02     0.07   0.03  -0.10
     9   7    -0.09  -0.07   0.02    -0.06  -0.05   0.02     0.04  -0.04   0.01
    10   1     0.24  -0.04  -0.06     0.16  -0.02  -0.04    -0.02  -0.03   0.08
    11   1     0.07   0.34  -0.04     0.02   0.23   0.00    -0.20   0.03   0.21
    12   1     0.09   0.06   0.07     0.04   0.00   0.05    -0.07  -0.26   0.01
    13   6     0.00   0.01   0.01     0.00   0.00   0.01    -0.03  -0.05   0.00
    14   1     0.24  -0.10  -0.02     0.17  -0.05  -0.03     0.26   0.40  -0.07
    15   8     0.02  -0.01   0.00     0.01   0.00   0.00    -0.07   0.00  -0.04
    16   8    -0.04   0.04   0.00    -0.02   0.02   0.00     0.06  -0.04   0.00
    17   1    -0.03   0.01   0.01    -0.02   0.01   0.01    -0.01   0.11   0.03
    18   6     0.05  -0.08   0.02    -0.05   0.13  -0.04    -0.01   0.00   0.00
    19   6    -0.03   0.08   0.00     0.03  -0.12   0.00     0.01   0.01   0.00
    20   6    -0.04  -0.06  -0.02     0.06   0.09   0.03    -0.01  -0.01  -0.01
    21   1     0.04  -0.01   0.05    -0.06   0.03  -0.06     0.01   0.00   0.00
    22   1     0.04   0.24   0.12    -0.14  -0.39  -0.19     0.04   0.05   0.02
    23   6     0.06   0.05   0.02    -0.09  -0.05  -0.03     0.01  -0.02   0.00
    24   1    -0.01  -0.28  -0.08     0.01   0.37   0.10    -0.01   0.00  -0.01
    25   1     0.06  -0.11  -0.01    -0.08   0.20   0.01     0.01  -0.03   0.00
    26   6     0.00   0.00  -0.02     0.00   0.00   0.03     0.00   0.00   0.00
    27   7    -0.05   0.06  -0.02     0.08  -0.09   0.03     0.00   0.00  -0.01
    28   1     0.10  -0.03   0.04    -0.11   0.02  -0.07    -0.02   0.01   0.00
    29   1     0.12  -0.17   0.07    -0.15   0.26  -0.12     0.00  -0.01   0.01
    30   1     0.14   0.03   0.05    -0.24  -0.02  -0.08     0.04  -0.04   0.01
    31   1     0.01   0.06  -0.03     0.06  -0.13   0.04    -0.05   0.02   0.01
    32   8     0.01   0.00   0.00    -0.01   0.00   0.00    -0.01   0.00   0.00
    33   8    -0.02  -0.02   0.00     0.03   0.03   0.00     0.01   0.00   0.00
    34   1    -0.02   0.00   0.00     0.02   0.02   0.01     0.00  -0.01   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --   1031.3133              1089.0537              1102.1973
 Red. masses --      2.6845                 1.6039                 1.8980
 Frc consts  --      1.6823                 1.1208                 1.3585
 IR Inten    --     15.5972                14.8906                30.0422
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00  -0.01     0.00   0.00   0.00    -0.06   0.09   0.01
     2   6    -0.01  -0.01   0.01     0.00   0.00   0.00     0.05  -0.01  -0.06
     3   6    -0.01   0.00   0.01     0.00   0.01   0.00    -0.04  -0.11   0.07
     4   1    -0.01   0.01   0.00     0.02  -0.01  -0.01    -0.31   0.10   0.09
     5   1     0.03  -0.02   0.00    -0.01   0.00   0.01    -0.23   0.16  -0.11
     6   6     0.01   0.03   0.00    -0.01  -0.01   0.00     0.15   0.08  -0.01
     7   1    -0.02  -0.05   0.04     0.00   0.02  -0.02     0.00  -0.32   0.33
     8   1     0.00   0.02  -0.02     0.00  -0.01   0.00    -0.06  -0.10   0.09
     9   7     0.01   0.00  -0.01     0.00   0.00   0.00    -0.07  -0.04   0.00
    10   1    -0.03  -0.01   0.02     0.01   0.02  -0.02     0.00  -0.13   0.05
    11   1    -0.01  -0.02   0.01     0.00   0.00   0.00     0.19   0.15  -0.17
    12   1     0.04   0.00   0.00    -0.05  -0.04  -0.01     0.29   0.24   0.08
    13   6     0.00  -0.01  -0.01     0.00   0.00   0.00    -0.01  -0.01  -0.01
    14   1     0.00   0.05   0.01    -0.01  -0.02   0.00     0.31   0.23  -0.03
    15   8    -0.01   0.00   0.00     0.00   0.00   0.00    -0.03  -0.01  -0.02
    16   8     0.01  -0.01   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
    17   1     0.00   0.02   0.00     0.00  -0.01   0.00    -0.02   0.08   0.01
    18   6     0.11  -0.05   0.02     0.09  -0.04   0.04     0.01   0.01   0.01
    19   6    -0.10  -0.09  -0.02    -0.08  -0.06  -0.03     0.00  -0.01  -0.01
    20   6     0.08   0.04   0.06    -0.01   0.11   0.00    -0.02   0.02   0.00
    21   1    -0.14  -0.11  -0.02    -0.32  -0.28  -0.07     0.03  -0.01   0.00
    22   1    -0.40  -0.31  -0.08    -0.28  -0.16  -0.03    -0.05  -0.03  -0.01
    23   6    -0.09   0.23   0.05     0.06  -0.07   0.00     0.04  -0.02  -0.01
    24   1     0.13  -0.02   0.17    -0.11   0.44  -0.04    -0.03   0.02  -0.04
    25   1     0.00   0.06   0.06     0.02   0.01   0.01     0.01   0.07   0.00
    26   6     0.03  -0.02  -0.07    -0.01  -0.01   0.03     0.00   0.00   0.01
    27   7    -0.05   0.00  -0.01    -0.01   0.06  -0.03    -0.03   0.01   0.01
    28   1     0.13  -0.13   0.01     0.00  -0.02   0.00     0.02  -0.07   0.00
    29   1     0.20  -0.08  -0.01     0.37  -0.20   0.02     0.01   0.05  -0.04
    30   1    -0.25   0.51   0.05     0.32  -0.25   0.06     0.05  -0.07  -0.02
    31   1     0.20  -0.13  -0.06    -0.23   0.19   0.01     0.17  -0.10  -0.03
    32   8     0.11  -0.01  -0.03    -0.04   0.01   0.01    -0.01   0.01   0.00
    33   8    -0.07  -0.07  -0.01     0.02   0.01   0.00     0.00   0.00   0.00
    34   1     0.02   0.15   0.08     0.00  -0.03  -0.01    -0.01  -0.02  -0.01
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1119.0984              1124.2851              1143.1972
 Red. masses --      1.5343                 2.2462                 1.3565
 Frc consts  --      1.1321                 1.6728                 1.0445
 IR Inten    --     93.2646                15.7948                33.0185
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.01   0.00     0.10   0.07   0.01    -0.01  -0.01   0.02
     2   6    -0.04  -0.03   0.03    -0.09  -0.13   0.04    -0.01   0.01  -0.01
     3   6     0.00   0.03  -0.03    -0.07  -0.03  -0.05     0.02   0.02  -0.01
     4   1     0.01  -0.03   0.02     0.04  -0.24   0.16    -0.15   0.11   0.01
     5   1     0.20  -0.13  -0.05     0.21  -0.09  -0.36     0.22  -0.15   0.04
     6   6    -0.02  -0.03   0.02     0.11  -0.08   0.05    -0.04   0.03   0.01
     7   1     0.02   0.10  -0.08     0.10   0.20  -0.09     0.00  -0.02   0.01
     8   1    -0.01   0.09  -0.07    -0.21  -0.12   0.12     0.06   0.20  -0.16
     9   7     0.01   0.03  -0.03    -0.06   0.15  -0.04     0.02  -0.05  -0.01
    10   1    -0.09  -0.09   0.10    -0.07  -0.26   0.15    -0.10  -0.13   0.14
    11   1    -0.09  -0.02   0.11    -0.13   0.03   0.21    -0.01   0.07   0.03
    12   1     0.18   0.17   0.01    -0.02   0.40  -0.06     0.49   0.25   0.09
    13   6     0.01   0.00  -0.01     0.01   0.01  -0.04     0.00   0.00   0.01
    14   1    -0.14  -0.05   0.05     0.24  -0.02   0.03    -0.29  -0.02   0.07
    15   8     0.01   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
    16   8     0.00   0.00   0.00    -0.01   0.01   0.01     0.00  -0.01   0.00
    17   1     0.00  -0.01   0.00    -0.02   0.01   0.01     0.00   0.01   0.00
    18   6     0.00   0.04   0.04     0.01  -0.02  -0.02     0.02  -0.01  -0.05
    19   6     0.02  -0.04  -0.05    -0.01   0.01   0.03    -0.02  -0.01   0.07
    20   6    -0.06   0.03   0.02     0.02  -0.01  -0.02     0.00   0.01  -0.08
    21   1     0.18  -0.04   0.01    -0.08   0.03   0.00    -0.09   0.17   0.00
    22   1    -0.09  -0.03   0.03     0.03  -0.01  -0.03     0.04  -0.13  -0.11
    23   6     0.11   0.01  -0.04    -0.03  -0.02   0.02     0.03  -0.05   0.06
    24   1    -0.09  -0.03  -0.16     0.04   0.02   0.07     0.07  -0.04   0.13
    25   1     0.11   0.14   0.03    -0.07  -0.03  -0.02    -0.23   0.15  -0.11
    26   6     0.00   0.00   0.04     0.00   0.00  -0.01    -0.01   0.02  -0.03
    27   7    -0.10   0.00   0.01     0.03   0.01   0.00    -0.01   0.01   0.02
    28   1     0.04  -0.29   0.01     0.00   0.13  -0.01     0.07   0.19  -0.02
    29   1    -0.01   0.22  -0.17     0.01  -0.10   0.08     0.00  -0.15   0.13
    30   1     0.17  -0.11  -0.04    -0.08   0.02   0.01    -0.15  -0.03   0.00
    31   1     0.46  -0.44  -0.09    -0.13   0.19   0.03     0.13   0.18  -0.03
    32   8    -0.02   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    33   8     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.01
    34   1    -0.02  -0.05  -0.02     0.01   0.01   0.01    -0.01  -0.02   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1147.6067              1167.1744              1172.1508
 Red. masses --      3.0440                 2.3948                 1.4461
 Frc consts  --      2.3620                 1.9221                 1.1706
 IR Inten    --     32.0586                79.7163                25.3953
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.03    -0.02  -0.03  -0.12     0.01   0.00   0.02
     2   6     0.01   0.00   0.02     0.04  -0.03   0.12     0.00   0.02  -0.01
     3   6    -0.01   0.00   0.02    -0.03   0.06   0.12     0.00  -0.02  -0.04
     4   1     0.14  -0.07  -0.04     0.02   0.16  -0.22     0.15  -0.12   0.03
     5   1    -0.16   0.12   0.01     0.10  -0.04   0.16    -0.19   0.12  -0.03
     6   6     0.03  -0.03  -0.02     0.13  -0.08  -0.09    -0.03   0.01   0.03
     7   1    -0.04   0.00  -0.01    -0.36  -0.18  -0.02     0.09   0.07  -0.01
     8   1     0.00  -0.14   0.10     0.33   0.08  -0.18    -0.12  -0.15   0.15
     9   7    -0.02   0.04   0.01    -0.09   0.09  -0.03     0.02   0.00   0.01
    10   1     0.06   0.15  -0.12    -0.19   0.25  -0.05     0.11   0.07  -0.10
    11   1     0.02  -0.09  -0.04     0.10  -0.30  -0.15    -0.03   0.00   0.02
    12   1    -0.39  -0.24  -0.07    -0.04  -0.06   0.01    -0.31  -0.20  -0.06
    13   6     0.00   0.00   0.00    -0.01  -0.04   0.07     0.01   0.02  -0.02
    14   1     0.20  -0.01  -0.06    -0.05  -0.33  -0.08     0.19   0.12  -0.01
    15   8     0.00   0.00   0.00     0.03   0.01  -0.01    -0.01   0.00   0.00
    16   8    -0.01   0.01   0.00    -0.03   0.04   0.00     0.01  -0.01   0.00
    17   1     0.00  -0.01   0.00     0.00  -0.02  -0.01     0.01  -0.01   0.00
    18   6     0.01   0.11  -0.08     0.02  -0.04   0.00     0.03  -0.06   0.00
    19   6     0.02  -0.09   0.08    -0.02   0.01   0.01    -0.03   0.01   0.02
    20   6    -0.08   0.05  -0.11     0.02   0.00  -0.02     0.02   0.01  -0.05
    21   1    -0.17   0.17  -0.04     0.04   0.06   0.02     0.10   0.16   0.04
    22   1     0.27  -0.17  -0.16    -0.08  -0.04  -0.02    -0.14  -0.11  -0.06
    23   6     0.22   0.07   0.13    -0.03  -0.05   0.00    -0.01  -0.10   0.03
    24   1    -0.02  -0.08   0.02     0.05  -0.03   0.06     0.09  -0.09   0.12
    25   1    -0.19   0.18  -0.13    -0.09   0.08  -0.04    -0.21   0.22  -0.10
    26   6    -0.01   0.04  -0.04    -0.01   0.00   0.00    -0.01   0.00  -0.02
    27   7    -0.12  -0.15   0.02     0.01   0.06   0.00    -0.01   0.10   0.00
    28   1     0.00   0.22  -0.07     0.07  -0.02   0.02     0.15  -0.08   0.04
    29   1     0.09  -0.08   0.09    -0.05   0.00   0.01    -0.09   0.01   0.01
    30   1     0.14   0.11   0.10    -0.11  -0.06  -0.03    -0.21  -0.09  -0.04
    31   1    -0.09   0.03   0.00     0.22  -0.03  -0.04     0.50  -0.12  -0.10
    32   8     0.02   0.00   0.01    -0.01   0.00   0.00    -0.01   0.00   0.01
    33   8    -0.03  -0.05  -0.01     0.01   0.01   0.00     0.01   0.02   0.01
    34   1    -0.02  -0.02   0.01    -0.01  -0.02  -0.01    -0.02  -0.05  -0.01
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1254.1472              1259.3940              1267.4350
 Red. masses --      1.2444                 1.3363                 1.4100
 Frc consts  --      1.1532                 1.2488                 1.3345
 IR Inten    --     95.8399                56.1826                54.3039
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.01  -0.03     0.01   0.00   0.00     0.08  -0.04   0.02
     2   6     0.04   0.00   0.02    -0.01   0.00   0.00    -0.07   0.02   0.01
     3   6     0.01  -0.03   0.03     0.00   0.01  -0.01    -0.04   0.05  -0.05
     4   1     0.04   0.01  -0.05     0.01  -0.01   0.00     0.12  -0.09   0.03
     5   1     0.09  -0.05   0.02    -0.03   0.02   0.00    -0.36   0.23  -0.01
     6   6     0.00   0.02   0.01     0.00   0.00   0.00    -0.01  -0.05   0.00
     7   1     0.07   0.24  -0.18    -0.01  -0.04   0.03    -0.10  -0.35   0.28
     8   1    -0.02  -0.14   0.12     0.00   0.02  -0.02     0.02   0.16  -0.17
     9   7    -0.03  -0.01   0.00     0.00   0.00   0.00     0.04   0.02   0.00
    10   1     0.01   0.15  -0.10     0.00  -0.01   0.01    -0.06  -0.13   0.14
    11   1    -0.08  -0.21   0.07     0.01   0.03  -0.01     0.16   0.31  -0.16
    12   1     0.10   0.01   0.04     0.00   0.00   0.00     0.06  -0.05   0.01
    13   6     0.02  -0.03  -0.03     0.00   0.00   0.00     0.02  -0.04   0.00
    14   1    -0.11   0.30   0.09     0.02  -0.03  -0.01     0.03  -0.12  -0.02
    15   8     0.06   0.00   0.03     0.00   0.00   0.00     0.06   0.01   0.02
    16   8    -0.05  -0.03  -0.03     0.00   0.00   0.00    -0.05  -0.01  -0.02
    17   1    -0.40   0.66   0.16     0.03  -0.05  -0.01    -0.26   0.43   0.09
    18   6     0.00   0.00   0.00     0.06   0.01  -0.03    -0.01   0.00   0.00
    19   6     0.00   0.00   0.00    -0.06  -0.06  -0.01     0.01   0.01   0.00
    20   6     0.00   0.00   0.01     0.02   0.07   0.05     0.00  -0.01   0.00
    21   1    -0.03  -0.02  -0.01    -0.29  -0.21  -0.07     0.02   0.01   0.00
    22   1     0.03   0.02   0.01     0.42   0.27   0.07    -0.04  -0.03  -0.01
    23   6     0.00   0.00   0.00    -0.04  -0.01  -0.01     0.00   0.00   0.00
    24   1     0.01  -0.02   0.00     0.13  -0.32   0.08    -0.01   0.04  -0.01
    25   1     0.01  -0.01   0.01     0.06   0.01   0.06     0.00  -0.01   0.00
    26   6     0.00   0.00   0.00     0.02   0.01   0.03     0.00   0.00   0.00
    27   7     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    28   1    -0.01   0.02  -0.01     0.02   0.09  -0.05    -0.01   0.00   0.00
    29   1     0.00   0.00   0.00    -0.11   0.13  -0.04     0.02  -0.03   0.01
    30   1    -0.01  -0.03  -0.01    -0.08  -0.23  -0.08     0.00   0.00   0.00
    31   1     0.01   0.01   0.00     0.06   0.01  -0.02     0.00   0.00   0.00
    32   8     0.01   0.00   0.00     0.05   0.00  -0.02     0.00   0.00   0.00
    33   8     0.00   0.00   0.00    -0.04   0.03   0.02     0.00   0.00   0.00
    34   1    -0.03  -0.06  -0.02    -0.26  -0.48  -0.18    -0.02  -0.03  -0.01
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1271.5372              1281.5475              1296.8887
 Red. masses --      1.3495                 1.4096                 1.4560
 Frc consts  --      1.2855                 1.3640                 1.4429
 IR Inten    --    117.4895               101.2263                 1.4847
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.00     0.02  -0.05  -0.03     0.01  -0.02  -0.02
     2   6     0.00   0.00   0.00     0.01   0.06   0.08     0.01   0.02   0.03
     3   6     0.00   0.00   0.00    -0.02   0.01  -0.02    -0.01   0.00  -0.01
     4   1     0.02  -0.01   0.00     0.36  -0.15  -0.11     0.15  -0.06  -0.05
     5   1    -0.03   0.02   0.00    -0.34   0.21   0.09    -0.14   0.09   0.04
     6   6     0.00   0.00   0.00    -0.01  -0.02   0.05     0.00  -0.01   0.02
     7   1    -0.01  -0.02   0.01     0.00   0.03  -0.02     0.00   0.02  -0.01
     8   1     0.00   0.00  -0.01    -0.05  -0.15   0.11    -0.02  -0.05   0.04
     9   7     0.00   0.00   0.00    -0.03  -0.02  -0.06    -0.01  -0.01  -0.03
    10   1    -0.01   0.00   0.01    -0.12   0.22  -0.01    -0.07   0.08   0.02
    11   1     0.01   0.01  -0.01    -0.03  -0.16   0.01     0.00  -0.05   0.00
    12   1     0.01   0.00   0.00     0.46   0.13   0.08     0.25   0.09   0.04
    13   6     0.00   0.00   0.00     0.01   0.02  -0.03     0.00   0.01  -0.01
    14   1     0.00   0.00   0.00     0.09   0.22   0.07     0.01   0.09   0.04
    15   8     0.01   0.00   0.00    -0.03  -0.01  -0.01    -0.01   0.00   0.00
    16   8     0.00   0.00   0.00     0.01   0.01   0.01     0.00   0.00   0.00
    17   1    -0.03   0.04   0.01     0.12  -0.20  -0.05     0.04  -0.06  -0.01
    18   6     0.06   0.01  -0.03    -0.01  -0.01  -0.04    -0.01   0.03   0.09
    19   6    -0.05  -0.04   0.01     0.01   0.02   0.02     0.01  -0.04  -0.09
    20   6     0.02   0.04   0.02     0.00  -0.02   0.01    -0.02   0.04   0.01
    21   1    -0.21  -0.10  -0.04    -0.11  -0.02  -0.01     0.26  -0.04   0.00
    22   1     0.34   0.22   0.06     0.02  -0.01  -0.02    -0.05   0.06   0.06
    23   6    -0.02  -0.02  -0.01    -0.01   0.03  -0.04     0.02  -0.07   0.06
    24   1     0.09  -0.18   0.06    -0.06   0.16  -0.04     0.10  -0.39   0.03
    25   1     0.01   0.03   0.02     0.07  -0.17   0.03    -0.10   0.43  -0.04
    26   6    -0.02  -0.05  -0.02     0.01   0.00   0.02    -0.02   0.00  -0.04
    27   7    -0.02   0.01   0.01     0.00  -0.01   0.03     0.01  -0.01  -0.06
    28   1     0.10   0.01  -0.02    -0.02   0.15  -0.03    -0.11  -0.17   0.04
    29   1    -0.17   0.17  -0.04     0.00  -0.11   0.08     0.18   0.10  -0.13
    30   1     0.07   0.04   0.04     0.03  -0.09  -0.06    -0.17   0.22   0.06
    31   1     0.03  -0.05   0.00     0.16   0.01   0.00    -0.38   0.20   0.02
    32   8    -0.08   0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.01
    33   8     0.06  -0.02  -0.02     0.00  -0.01   0.00     0.01   0.01   0.01
    34   1     0.36   0.66   0.23     0.01   0.02   0.01     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1324.1902              1326.0791              1331.9494
 Red. masses --      1.2966                 1.2365                 1.2199
 Frc consts  --      1.3396                 1.2811                 1.2751
 IR Inten    --      8.1128                 3.5626                 5.9617
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.02   0.02    -0.01  -0.02   0.00    -0.02  -0.04  -0.09
     2   6     0.02   0.01  -0.02     0.01   0.01   0.00    -0.02   0.00   0.01
     3   6     0.05   0.05   0.02     0.01   0.02   0.01     0.02   0.01   0.05
     4   1    -0.18   0.12   0.01    -0.01   0.02  -0.02    -0.06   0.16  -0.17
     5   1     0.13  -0.10   0.10    -0.01   0.00   0.04     0.04  -0.03   0.07
     6   6    -0.10  -0.07   0.00    -0.03  -0.02   0.01    -0.04  -0.01   0.01
     7   1    -0.06  -0.21   0.15    -0.02  -0.05   0.03    -0.03   0.24  -0.23
     8   1     0.16   0.03  -0.04     0.04  -0.01   0.00     0.05  -0.28   0.22
     9   7     0.00   0.01  -0.02     0.00   0.00  -0.01     0.04   0.01   0.02
    10   1    -0.03   0.00   0.00    -0.06   0.01   0.03    -0.31  -0.30   0.36
    11   1    -0.21  -0.17   0.21    -0.06  -0.05   0.06     0.31   0.31  -0.31
    12   1    -0.06   0.25  -0.08     0.09   0.13   0.00    -0.05  -0.02  -0.01
    13   6     0.01   0.00  -0.02     0.01   0.00  -0.01     0.00   0.02  -0.01
    14   1     0.67   0.16  -0.17     0.20   0.09  -0.04     0.17   0.15  -0.02
    15   8     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    16   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    17   1    -0.03   0.05   0.01     0.00   0.00   0.00     0.01  -0.02   0.01
    18   6    -0.01   0.00   0.00     0.04  -0.01   0.02     0.00   0.00   0.00
    19   6     0.01   0.00  -0.02    -0.03   0.01   0.06     0.00   0.00   0.00
    20   6    -0.01   0.00   0.02     0.03   0.01  -0.07     0.00   0.00   0.00
    21   1     0.00  -0.06  -0.01     0.03   0.21   0.05    -0.01  -0.01   0.00
    22   1     0.01   0.03   0.01    -0.06  -0.09  -0.04     0.01   0.01   0.00
    23   6     0.01   0.00  -0.01    -0.04   0.01   0.03     0.00   0.00   0.00
    24   1    -0.02  -0.03  -0.03     0.07   0.05   0.10     0.00   0.00   0.00
    25   1     0.03   0.05   0.02    -0.09  -0.15  -0.06     0.01   0.00   0.00
    26   6     0.00   0.00   0.00     0.01   0.01   0.01     0.00   0.00   0.00
    27   7     0.00   0.00   0.01     0.00  -0.01  -0.04     0.00   0.00   0.00
    28   1    -0.09   0.10  -0.02     0.25  -0.32   0.07     0.00   0.01   0.00
    29   1     0.11  -0.11   0.03    -0.36   0.37  -0.11     0.02  -0.02   0.00
    30   1    -0.12   0.03  -0.05     0.41  -0.09   0.17    -0.02   0.00  -0.01
    31   1     0.09   0.04  -0.01    -0.31  -0.06   0.03     0.02  -0.01   0.00
    32   8    -0.01   0.00   0.00     0.02   0.00  -0.01     0.00   0.00   0.00
    33   8     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    34   1     0.02   0.03   0.01    -0.05  -0.09  -0.03     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1359.3445              1374.5515              1391.0165
 Red. masses --      1.3252                 1.5590                 1.3519
 Frc consts  --      1.4428                 1.7354                 1.5412
 IR Inten    --     70.6298               288.0172                38.4911
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.05   0.02   0.00    -0.09   0.04   0.01
     2   6     0.00   0.00   0.00    -0.03  -0.02  -0.01    -0.04  -0.04   0.04
     3   6     0.00   0.00   0.00    -0.01  -0.04   0.06     0.02   0.09  -0.07
     4   1     0.01   0.00   0.00    -0.16   0.08   0.04     0.15  -0.09  -0.01
     5   1    -0.01   0.01   0.00    -0.06   0.07  -0.08     0.39  -0.26   0.00
     6   6     0.00   0.00   0.00    -0.02  -0.08  -0.02     0.01  -0.05   0.01
     7   1     0.00   0.00   0.00     0.00   0.12  -0.10     0.00  -0.34   0.32
     8   1     0.00   0.00   0.00     0.11   0.33  -0.28     0.02  -0.34   0.23
     9   7     0.00   0.00   0.00     0.01   0.03   0.02     0.01   0.00   0.00
    10   1    -0.01   0.01   0.00     0.13   0.03  -0.11     0.23   0.11  -0.18
    11   1    -0.01  -0.01   0.01     0.04   0.10  -0.04     0.22   0.12  -0.25
    12   1     0.03   0.02   0.00     0.06  -0.27   0.08     0.08  -0.07   0.03
    13   6     0.00   0.00   0.00     0.08  -0.10  -0.06     0.02  -0.02  -0.02
    14   1     0.00   0.01   0.00    -0.07   0.68   0.14    -0.14   0.23   0.11
    15   8     0.00   0.00   0.00    -0.01   0.01   0.01    -0.01   0.00   0.00
    16   8     0.00   0.00   0.00    -0.05   0.08   0.02    -0.01   0.02   0.01
    17   1     0.00   0.00   0.00     0.10  -0.23  -0.07     0.02  -0.04  -0.02
    18   6     0.02   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    19   6    -0.05   0.01   0.02     0.00   0.00   0.00    -0.01   0.00   0.00
    20   6     0.01  -0.06   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    21   1    -0.15   0.01  -0.01     0.00   0.00   0.00     0.02   0.02   0.00
    22   1     0.18   0.19   0.08     0.01   0.01   0.00     0.02   0.02   0.01
    23   6     0.08  -0.06   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.18   0.49  -0.11     0.00   0.01   0.00     0.00   0.02   0.00
    25   1     0.04   0.02   0.04     0.00   0.01   0.00     0.00   0.01   0.00
    26   6    -0.04  -0.03  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    27   7    -0.02   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.24  -0.16   0.04     0.01  -0.01   0.00     0.02  -0.02   0.01
    29   1    -0.13   0.11  -0.03     0.00   0.00   0.00     0.01   0.00   0.00
    30   1    -0.32   0.55  -0.01    -0.02  -0.01  -0.01     0.00  -0.02  -0.01
    31   1    -0.10  -0.09   0.01    -0.01   0.00   0.00    -0.01   0.01   0.00
    32   8     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.02   0.04   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.08  -0.19  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1395.8571              1413.0020              1418.1418
 Red. masses --      1.4489                 1.5276                 1.3156
 Frc consts  --      1.6632                 1.7970                 1.5588
 IR Inten    --     41.5524               279.1195                14.2101
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
     2   6     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.01   0.00   0.00    -0.03   0.02   0.00    -0.03   0.02   0.00
     5   1     0.02  -0.01   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00  -0.02   0.02     0.00   0.01   0.00     0.00   0.00   0.00
     8   1     0.00  -0.02   0.01     0.01   0.00   0.00     0.00  -0.02   0.02
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.01   0.00  -0.01     0.03   0.01  -0.02     0.00   0.00   0.00
    11   1     0.02   0.01  -0.02     0.02   0.01  -0.02    -0.01   0.00   0.01
    12   1     0.00  -0.01   0.00     0.02  -0.03   0.01    -0.01   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.01   0.03   0.01     0.00   0.01   0.00    -0.01   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.02  -0.04   0.00    -0.01   0.01  -0.02     0.00  -0.01  -0.02
    19   6     0.12   0.08   0.02    -0.03  -0.03  -0.02     0.05   0.07  -0.02
    20   6    -0.06   0.06   0.01     0.03   0.00  -0.02     0.02  -0.12   0.02
    21   1    -0.42  -0.30  -0.09     0.19   0.08   0.03    -0.36  -0.32  -0.08
    22   1    -0.38  -0.27  -0.08     0.09   0.04  -0.01    -0.04   0.06   0.03
    23   6     0.03  -0.05  -0.01    -0.07  -0.01  -0.03    -0.03   0.03   0.01
    24   1     0.03  -0.35  -0.06     0.05  -0.04   0.02    -0.05   0.13   0.00
    25   1     0.07  -0.23   0.05    -0.09   0.11  -0.04    -0.17   0.76  -0.09
    26   6    -0.03  -0.04  -0.03    -0.06  -0.12  -0.05     0.02   0.03   0.02
    27   7    -0.02  -0.01   0.01    -0.01   0.00   0.06     0.00  -0.01   0.01
    28   1    -0.13   0.10  -0.04    -0.18   0.24  -0.06     0.04   0.01   0.00
    29   1    -0.30   0.18  -0.03     0.14  -0.15   0.05    -0.12   0.05  -0.01
    30   1    -0.02   0.32   0.06     0.63   0.37   0.32     0.23  -0.09   0.08
    31   1     0.02   0.03   0.00     0.15  -0.13   0.03     0.02   0.00   0.00
    32   8     0.00   0.00   0.01     0.01   0.01   0.00     0.01   0.00   0.00
    33   8     0.02   0.03   0.01     0.05   0.08   0.03    -0.02  -0.02  -0.01
    34   1    -0.02  -0.06  -0.03    -0.08  -0.21  -0.09    -0.01   0.00   0.01
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1418.7403              1436.0541              1446.3002
 Red. masses --      1.3482                 1.5517                 1.3440
 Frc consts  --      1.5988                 1.8854                 1.6564
 IR Inten    --      2.0133                88.8915                14.9232
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.11   0.09   0.00     0.02   0.03  -0.01     0.00  -0.01   0.00
     2   6     0.04   0.00   0.02    -0.07  -0.05   0.05     0.00   0.00   0.00
     3   6     0.02  -0.08   0.03     0.01  -0.03   0.04     0.00   0.00   0.00
     4   1     0.63  -0.38  -0.04    -0.12   0.07   0.02    -0.01   0.00   0.00
     5   1     0.15  -0.10  -0.08     0.08  -0.02  -0.10    -0.01   0.01   0.01
     6   6    -0.04   0.01  -0.01    -0.06  -0.01   0.04     0.00   0.00   0.00
     7   1     0.06   0.01  -0.02     0.01   0.13  -0.12     0.00  -0.01   0.01
     8   1     0.01   0.39  -0.28     0.04   0.17  -0.12     0.00  -0.02   0.01
     9   7     0.01  -0.01   0.01    -0.01   0.02  -0.05     0.00  -0.01   0.00
    10   1    -0.16  -0.08   0.15     0.36   0.17  -0.29    -0.02   0.01   0.01
    11   1     0.14   0.02  -0.13     0.18   0.11  -0.23    -0.02  -0.01   0.03
    12   1    -0.06   0.08  -0.03     0.39  -0.38   0.14    -0.02   0.06  -0.01
    13   6     0.00   0.00   0.00    -0.06   0.11   0.03     0.00  -0.01   0.00
    14   1     0.18   0.00  -0.08     0.36  -0.15  -0.10    -0.03   0.01   0.01
    15   8     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.05  -0.06  -0.01     0.00   0.01   0.00
    17   1     0.00   0.00   0.00    -0.04   0.11   0.05     0.00  -0.01   0.00
    18   6     0.00   0.00   0.00    -0.01   0.00   0.00    -0.12   0.06  -0.05
    19   6     0.00   0.00   0.00     0.01   0.00   0.00     0.05  -0.01   0.03
    20   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.03   0.00
    21   1    -0.02  -0.02   0.00    -0.03  -0.02  -0.01    -0.22  -0.17  -0.04
    22   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.09  -0.07  -0.05
    23   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.01   0.00
    24   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.05  -0.20   0.03
    25   1    -0.01   0.04  -0.01     0.01   0.00   0.00     0.03  -0.05   0.02
    26   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.02  -0.01
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.03   0.00
    28   1     0.01   0.00   0.00     0.07  -0.06   0.02     0.60  -0.44   0.16
    29   1     0.01  -0.01   0.00     0.01  -0.01   0.00     0.30  -0.34   0.10
    30   1     0.03   0.00   0.01    -0.02  -0.01  -0.01     0.08   0.05   0.06
    31   1     0.01  -0.01   0.00    -0.02   0.02   0.00     0.00  -0.12   0.01
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.00
    34   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00  -0.01  -0.01
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1488.0543              1495.3171              1516.5851
 Red. masses --      1.5434                 1.8439                 2.0574
 Frc consts  --      2.0136                 2.4291                 2.7881
 IR Inten    --     24.2799               100.5238               292.2798
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.01  -0.02    -0.01   0.00   0.01     0.02  -0.01   0.00
     2   6    -0.08   0.00   0.09     0.02   0.00  -0.03    -0.03   0.01   0.03
     3   6     0.00  -0.03   0.02     0.00   0.01   0.00     0.00   0.00   0.03
     4   1    -0.05   0.07  -0.03     0.01  -0.02   0.01     0.00   0.02  -0.01
     5   1    -0.02   0.02  -0.05     0.01  -0.01   0.01    -0.07   0.05  -0.03
     6   6    -0.03   0.07  -0.01     0.01  -0.02   0.00     0.04  -0.13  -0.08
     7   1     0.03   0.13  -0.11    -0.01  -0.04   0.03    -0.16  -0.10  -0.04
     8   1    -0.01   0.02   0.00     0.00   0.00   0.00    -0.04   0.20  -0.08
     9   7     0.03  -0.08  -0.01    -0.01   0.02   0.01     0.03  -0.05   0.04
    10   1     0.31   0.24  -0.24    -0.09  -0.07   0.07     0.04   0.11  -0.07
    11   1     0.17   0.09  -0.24    -0.05  -0.02   0.07     0.04   0.08  -0.03
    12   1    -0.21   0.63  -0.19     0.00  -0.20   0.04    -0.33   0.49  -0.16
    13   6     0.04  -0.09  -0.01    -0.01   0.03   0.00    -0.10   0.19   0.03
    14   1     0.09  -0.20  -0.09    -0.04   0.07   0.03    -0.29   0.55   0.13
    15   8     0.01   0.01   0.01     0.00   0.00   0.00     0.00  -0.02  -0.01
    16   8    -0.03   0.04   0.00     0.01  -0.01   0.00     0.06  -0.08  -0.01
    17   1     0.01  -0.05  -0.01     0.00   0.01   0.00    -0.01   0.09   0.02
    18   6     0.00   0.00   0.01    -0.01   0.01   0.04     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    20   6     0.00  -0.01   0.00    -0.01  -0.03  -0.01     0.00   0.00   0.00
    21   1     0.00   0.02   0.00    -0.03   0.04  -0.01     0.00  -0.01   0.00
    22   1    -0.01   0.00   0.01    -0.05  -0.02   0.03     0.00   0.00   0.00
    23   6     0.00   0.03   0.00     0.01   0.12   0.01     0.00   0.00   0.00
    24   1    -0.01   0.02   0.01    -0.02   0.06   0.04     0.00   0.00   0.00
    25   1     0.01   0.01   0.00     0.04   0.04  -0.01     0.00   0.00   0.00
    26   6    -0.01  -0.04  -0.01    -0.07  -0.18  -0.04     0.00   0.00   0.00
    27   7    -0.01  -0.02   0.00    -0.02  -0.06  -0.02     0.00   0.00   0.00
    28   1     0.03  -0.05   0.02     0.15  -0.20   0.08    -0.01   0.01  -0.01
    29   1    -0.01   0.05  -0.03    -0.02   0.11  -0.07     0.00   0.00   0.00
    30   1    -0.02  -0.07  -0.03    -0.12  -0.37  -0.16    -0.01  -0.01   0.00
    31   1     0.09   0.21  -0.04     0.25   0.70  -0.12    -0.01  -0.04   0.00
    32   8     0.00   0.00   0.00    -0.01   0.02   0.01     0.00   0.00   0.00
    33   8     0.01   0.01   0.00     0.05   0.07   0.02     0.00   0.00   0.00
    34   1     0.00  -0.02  -0.01     0.00  -0.08  -0.03     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1530.1793              1545.6724              1549.5026
 Red. masses --      1.5115                 1.0942                 1.0985
 Frc consts  --      2.0852                 1.5403                 1.5539
 IR Inten    --    187.1155                12.7220                 6.8608
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.02  -0.05
     2   6     0.00   0.00  -0.01     0.00   0.00   0.00    -0.01   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.19  -0.38   0.21
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.06   0.10   0.43
     6   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
     7   1    -0.01  -0.01   0.00     0.00   0.00   0.00     0.39   0.22   0.26
     8   1    -0.01   0.01   0.00     0.00   0.00   0.00     0.43  -0.19  -0.25
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    10   1    -0.01  -0.02   0.01     0.00   0.00   0.00    -0.01   0.01   0.00
    11   1    -0.01  -0.01   0.01     0.00   0.00   0.00     0.02   0.03  -0.02
    12   1    -0.05  -0.05   0.00     0.00   0.00   0.00    -0.03   0.04  -0.02
    13   6     0.00   0.01   0.00     0.00   0.00   0.00    -0.01   0.02   0.01
    14   1    -0.01   0.02   0.01     0.00   0.00   0.00    -0.02   0.02   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
    17   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    18   6    -0.01   0.02   0.03     0.00   0.00  -0.01     0.00   0.00   0.00
    19   6    -0.01  -0.01   0.00     0.04  -0.05  -0.02     0.00   0.00   0.00
    20   6     0.02   0.01   0.02    -0.04  -0.01  -0.03     0.00   0.00   0.00
    21   1     0.01   0.07  -0.01    -0.27   0.45  -0.22     0.00   0.00   0.00
    22   1     0.01   0.06   0.06    -0.25   0.21   0.44     0.00   0.00   0.00
    23   6    -0.03  -0.08  -0.08    -0.01  -0.01  -0.01     0.00   0.00   0.00
    24   1    -0.02   0.00  -0.11     0.09   0.04   0.41     0.00   0.00   0.00
    25   1    -0.06  -0.09   0.03     0.42   0.10   0.01     0.00   0.00   0.00
    26   6     0.06   0.12   0.03     0.00   0.01   0.00     0.00   0.00   0.00
    27   7    -0.03  -0.06   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.12  -0.12   0.06    -0.02   0.00  -0.01     0.00   0.00   0.00
    29   1     0.03   0.08  -0.06     0.01  -0.04   0.02     0.00   0.00  -0.01
    30   1     0.24   0.39   0.12     0.03   0.03   0.02     0.00   0.00   0.00
    31   1     0.40   0.69  -0.12     0.01  -0.03   0.00     0.01   0.01   0.00
    32   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8    -0.04  -0.05  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.01   0.04   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1555.3660              1556.3626              1571.6058
 Red. masses --      1.1058                 1.1006                 1.0968
 Frc consts  --      1.5761                 1.5707                 1.5961
 IR Inten    --     12.4217                 9.5878                 4.3321
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.03  -0.05    -0.01  -0.02   0.03
     2   6     0.00   0.00   0.00     0.01  -0.04   0.00     0.03  -0.07  -0.01
     3   6     0.00   0.00   0.00     0.05  -0.01   0.00    -0.03   0.00   0.00
     4   1    -0.01  -0.02   0.01    -0.20  -0.36   0.21     0.12   0.22  -0.13
     5   1     0.01   0.00   0.02     0.10   0.08   0.41    -0.04  -0.07  -0.26
     6   6     0.00   0.00   0.00     0.00   0.01   0.01    -0.01   0.01   0.00
     7   1    -0.02  -0.01  -0.02    -0.28  -0.15  -0.21     0.17   0.10   0.12
     8   1    -0.03   0.01   0.01    -0.33   0.16   0.17     0.19  -0.10  -0.09
     9   7     0.00   0.00   0.00     0.00  -0.01   0.00     0.00  -0.01   0.00
    10   1    -0.02   0.01  -0.01    -0.24   0.23  -0.15    -0.41   0.39  -0.24
    11   1     0.00   0.02   0.01     0.05   0.32   0.17     0.06   0.49   0.32
    12   1     0.00  -0.01   0.00     0.02  -0.02   0.01    -0.01   0.01  -0.01
    13   6     0.00   0.00   0.00     0.01  -0.01  -0.01    -0.01   0.00   0.00
    14   1     0.00   0.00   0.00     0.03  -0.03   0.00     0.01  -0.02  -0.01
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6    -0.01  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    19   6    -0.03   0.04   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.05  -0.02  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.20  -0.30   0.16    -0.01   0.02  -0.01     0.00   0.00   0.00
    22   1     0.16  -0.15  -0.31    -0.01   0.01   0.02     0.00   0.00   0.00
    23   6     0.00  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.08   0.09   0.50    -0.01  -0.01  -0.04     0.00   0.00   0.00
    25   1     0.52   0.11   0.02    -0.04  -0.01   0.00     0.00   0.00   0.00
    26   6     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.14   0.20   0.09    -0.01   0.00   0.00    -0.01   0.01   0.00
    29   1     0.09   0.12  -0.21     0.00   0.00   0.01     0.00   0.00   0.00
    30   1     0.01   0.08   0.02     0.00  -0.01   0.00     0.00   0.00   0.00
    31   1     0.03   0.05  -0.01     0.00  -0.01   0.00     0.01   0.01   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1579.7311              1814.5002              1831.3371
 Red. masses --      1.0935                 8.9762                 9.2111
 Frc consts  --      1.6079                17.4123                18.2011
 IR Inten    --      2.6634              1248.1193               141.5297
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.01   0.00   0.00     0.01   0.00   0.00
     4   1     0.00   0.01   0.00     0.01   0.01   0.00    -0.01  -0.01   0.00
     5   1     0.00   0.00  -0.01    -0.02   0.01  -0.02     0.02  -0.01   0.02
     6   6     0.00   0.00   0.00    -0.02  -0.04  -0.03     0.02   0.03   0.03
     7   1     0.00   0.00   0.00    -0.01  -0.01   0.01     0.01   0.01  -0.01
     8   1     0.00   0.00   0.00     0.01   0.02  -0.03     0.00  -0.01   0.03
     9   7     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    10   1     0.01  -0.01   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    11   1    -0.01  -0.01   0.00     0.00   0.02   0.00     0.00  -0.02   0.00
    12   1     0.00   0.00   0.00    -0.04   0.04  -0.02     0.05  -0.04   0.02
    13   6     0.00   0.00   0.00     0.44   0.13   0.21    -0.43  -0.12  -0.21
    14   1     0.00   0.00   0.00    -0.02  -0.09  -0.03     0.02   0.09   0.03
    15   8     0.00   0.00   0.00    -0.25  -0.08  -0.12     0.25   0.08   0.12
    16   8     0.00   0.00   0.00    -0.03  -0.02  -0.02     0.04   0.02   0.02
    17   1     0.00   0.00   0.00    -0.19   0.33   0.09     0.18  -0.31  -0.08
    18   6    -0.06  -0.06   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.02  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.02   0.01   0.01    -0.01   0.01   0.00    -0.01   0.01   0.00
    21   1    -0.09   0.12  -0.06     0.00  -0.01   0.00    -0.01  -0.01   0.00
    22   1    -0.07   0.04   0.13     0.00  -0.02  -0.01    -0.01  -0.02  -0.01
    23   6     0.00   0.01   0.01    -0.02   0.03   0.03    -0.02   0.03   0.03
    24   1    -0.03  -0.03  -0.17     0.00   0.00   0.02     0.00   0.00   0.01
    25   1    -0.18  -0.05   0.00     0.02   0.00   0.00     0.01   0.00   0.00
    26   6     0.00   0.00   0.00     0.45  -0.11  -0.17     0.46  -0.11  -0.17
    27   7     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    28   1     0.37   0.53   0.22     0.00  -0.01   0.00     0.00  -0.01   0.00
    29   1     0.26   0.22  -0.53     0.00  -0.02   0.01     0.00  -0.01   0.01
    30   1    -0.01  -0.04  -0.01    -0.02   0.09   0.03    -0.02   0.09   0.03
    31   1    -0.03  -0.08   0.01    -0.04  -0.04   0.01    -0.04  -0.05   0.01
    32   8     0.00   0.00   0.00    -0.26   0.07   0.10    -0.27   0.06   0.10
    33   8     0.00   0.00   0.00    -0.04   0.02   0.02    -0.04   0.02   0.02
    34   1     0.00   0.00   0.00    -0.17  -0.33  -0.12    -0.17  -0.33  -0.12
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     85                     86                     87
                      A                      A                      A
 Frequencies --   3160.3157              3164.4986              3171.9883
 Red. masses --      1.0676                 1.0643                 1.0672
 Frc consts  --      6.2820                 6.2796                 6.3263
 IR Inten    --     23.2107                28.8685                33.9335
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.03
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.05  -0.04
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.11  -0.14  -0.31
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.08   0.12  -0.02
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.09   0.08   0.08
     8   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.05  -0.07
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.21   0.53   0.62
    11   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.27   0.11  -0.18
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.03  -0.04  -0.04     0.02  -0.02  -0.01     0.00   0.00   0.00
    20   6     0.01   0.01   0.03    -0.03  -0.02  -0.06     0.00   0.00   0.00
    21   1    -0.27   0.15   0.76    -0.10   0.06   0.31     0.00   0.00   0.00
    22   1    -0.13   0.25  -0.24    -0.10   0.18  -0.17     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.01   0.00   0.02     0.00   0.00   0.00
    24   1    -0.10  -0.03   0.04     0.38   0.10  -0.12     0.00   0.00   0.00
    25   1     0.04  -0.04  -0.40    -0.08   0.08   0.77     0.00   0.00  -0.01
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.01   0.00  -0.03     0.01   0.00  -0.04     0.00   0.00   0.00
    29   1    -0.02  -0.04  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    30   1    -0.02  -0.01   0.04     0.07   0.04  -0.19     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     88                     89                     90
                      A                      A                      A
 Frequencies --   3176.6482              3177.4161              3180.0403
 Red. masses --      1.0609                 1.0664                 1.0843
 Frc consts  --      6.3075                 6.3434                 6.4603
 IR Inten    --     19.7990                18.1931                 3.3790
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.02  -0.06     0.00   0.00   0.02     0.00   0.00   0.00
     2   6     0.01  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.02   0.00   0.00    -0.06   0.00  -0.01     0.00   0.00   0.00
     4   1     0.20   0.27   0.56    -0.09  -0.12  -0.26     0.00   0.00   0.00
     5   1    -0.29  -0.46   0.10     0.07   0.11  -0.02     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.01  -0.01   0.03     0.00   0.00   0.00
     7   1     0.15  -0.14  -0.15     0.32  -0.30  -0.31     0.00   0.00   0.00
     8   1     0.09   0.08   0.12     0.35   0.32   0.47     0.00   0.00   0.00
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.09   0.22   0.26     0.00   0.01   0.01     0.00   0.00   0.00
    11   1    -0.15   0.06  -0.10     0.01   0.00   0.01     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.01   0.01  -0.05    -0.10   0.07  -0.37     0.00   0.00  -0.01
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01  -0.01
    21   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.02
    22   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.02  -0.02
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.02  -0.07
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.18   0.05  -0.06
    25   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.14
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.01     0.00   0.00   0.00    -0.01   0.00   0.02
    29   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.02  -0.01
    30   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.33  -0.21   0.88
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     91                     92                     93
                      A                      A                      A
 Frequencies --   3188.9425              3191.3190              3223.8733
 Red. masses --      1.0827                 1.0608                 1.1016
 Frc consts  --      6.4873                 6.3657                 6.7460
 IR Inten    --     13.7085                17.0302                15.5522
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.03   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.03  -0.05  -0.10     0.00   0.00  -0.01     0.00   0.00  -0.01
     5   1     0.01   0.02   0.00     0.00   0.01   0.00    -0.01  -0.01   0.00
     6   6    -0.02   0.01  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.20  -0.18  -0.18     0.00   0.00   0.00    -0.01   0.01   0.01
     8   1     0.12   0.11   0.16     0.00   0.00   0.00     0.00   0.00   0.01
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.01   0.03   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.23  -0.16   0.86     0.00   0.00   0.01     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.05   0.04  -0.03    -0.01  -0.01  -0.01
    19   6     0.00   0.00   0.00     0.00  -0.01   0.01     0.02  -0.04   0.07
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.01  -0.01
    21   1     0.00   0.00   0.00     0.02  -0.01  -0.05     0.12  -0.08  -0.34
    22   1     0.00   0.00   0.00    -0.04   0.09  -0.08    -0.31   0.58  -0.52
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.01   0.00   0.00    -0.29  -0.08   0.08
    25   1     0.00   0.00   0.00     0.00   0.00   0.02     0.00   0.00   0.05
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00  -0.01    -0.24  -0.06   0.70     0.00   0.00   0.01
    29   1     0.00   0.00   0.00    -0.28  -0.44  -0.39     0.09   0.14   0.12
    30   1     0.00   0.00   0.00     0.01   0.01  -0.03    -0.02  -0.01   0.04
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     94                     95                     96
                      A                      A                      A
 Frequencies --   3225.0471              3233.3835              3236.8985
 Red. masses --      1.1066                 1.1054                 1.1065
 Frc consts  --      6.7812                 6.8091                 6.8303
 IR Inten    --      6.5288                21.5160                24.9001
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.05  -0.01     0.00   0.00   0.00    -0.04  -0.06  -0.02
     2   6     0.01  -0.01   0.00     0.00   0.00   0.00     0.01  -0.01   0.01
     3   6    -0.01   0.05   0.06     0.00   0.00   0.00     0.00  -0.04  -0.05
     4   1     0.09   0.12   0.26     0.00   0.00   0.00     0.14   0.18   0.40
     5   1     0.29   0.46  -0.11     0.00   0.00   0.00     0.30   0.48  -0.12
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
     7   1     0.37  -0.33  -0.33     0.00   0.00   0.00    -0.25   0.22   0.23
     8   1    -0.26  -0.22  -0.33     0.00   0.00   0.00     0.26   0.22   0.33
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.01   0.03   0.04     0.00   0.00   0.00     0.00   0.01   0.01
    11   1    -0.07   0.03  -0.04     0.00   0.00   0.00    -0.15   0.07  -0.10
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.02   0.01  -0.06     0.00   0.00   0.00     0.02  -0.01   0.07
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00  -0.01   0.03     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.07  -0.01   0.05     0.00   0.00   0.00
    21   1     0.00   0.00  -0.01     0.06  -0.04  -0.18     0.00   0.00   0.00
    22   1    -0.01   0.01  -0.01    -0.08   0.16  -0.14     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.77   0.20  -0.22     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.04  -0.05  -0.44     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00    -0.02  -0.01   0.06     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.05   0.07   0.06     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.03   0.03  -0.10     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     97                     98                     99
                      A                      A                      A
 Frequencies --   3252.6975              3253.4386              3657.7952
 Red. masses --      1.1098                 1.1060                 1.0763
 Frc consts  --      6.9183                 6.8973                 8.4842
 IR Inten    --     21.8605                 3.6918                15.1104
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01   0.00    -0.01  -0.01  -0.01     0.00   0.00   0.00
     2   6    -0.03   0.00  -0.03    -0.06   0.01  -0.05     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.02   0.03   0.06     0.04   0.05   0.11     0.00   0.00   0.00
     5   1     0.03   0.04  -0.01     0.05   0.08  -0.02     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1    -0.01   0.01   0.01    -0.02   0.02   0.02     0.00   0.00   0.00
     8   1     0.01   0.01   0.02     0.02   0.02   0.03     0.00   0.00   0.00
     9   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.03
    10   1     0.04   0.12   0.13     0.07   0.22   0.25     0.00   0.00   0.00
    11   1     0.34  -0.15   0.21     0.63  -0.27   0.40     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.13  -0.06  -0.40
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6    -0.01  -0.03  -0.08     0.00   0.02   0.04     0.00   0.00   0.00
    19   6     0.00   0.00  -0.02     0.00   0.00   0.01     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1    -0.05   0.03   0.12     0.02  -0.01  -0.06     0.00   0.00   0.00
    22   1     0.04  -0.08   0.07    -0.02   0.04  -0.04     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.04  -0.01   0.01     0.02   0.01  -0.01     0.00   0.00   0.00
    25   1     0.00   0.01   0.04     0.00   0.00  -0.02     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.00  -0.06
    28   1    -0.20  -0.06   0.54     0.11   0.03  -0.28     0.00   0.00   0.01
    29   1     0.28   0.42   0.37    -0.15  -0.23  -0.20     0.01   0.01   0.01
    30   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.01
    31   1     0.00  -0.01  -0.02     0.00   0.00   0.01     0.19   0.06   0.88
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    100                    101                    102
                      A                      A                      A
 Frequencies --   3661.7811              3926.6783              3931.3225
 Red. masses --      1.0759                 1.0675                 1.0673
 Frc consts  --      8.5000                 9.6974                 9.7189
 IR Inten    --     93.3973               259.8095               242.7647
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   7     0.02  -0.01  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.27   0.13   0.85     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00    -0.05  -0.02  -0.03     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.84   0.30   0.44    -0.02  -0.01  -0.01
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7    -0.01   0.00  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.09   0.03   0.42     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.01   0.02
    34   1     0.00   0.00   0.00     0.02  -0.01  -0.01     0.89  -0.25  -0.37
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  6 and mass  12.00000
 Atom     7 has atomic number  1 and mass   1.00783
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  7 and mass  14.00307
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  6 and mass  12.00000
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  8 and mass  15.99491
 Atom    16 has atomic number  8 and mass  15.99491
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  6 and mass  12.00000
 Atom    19 has atomic number  6 and mass  12.00000
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  6 and mass  12.00000
 Atom    27 has atomic number  7 and mass  14.00307
 Atom    28 has atomic number  1 and mass   1.00783
 Atom    29 has atomic number  1 and mass   1.00783
 Atom    30 has atomic number  1 and mass   1.00783
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  8 and mass  15.99491
 Atom    33 has atomic number  8 and mass  15.99491
 Atom    34 has atomic number  1 and mass   1.00783
 Atom    35 has atomic number 29 and mass  62.92960
 Atom    36 has atomic number 17 and mass  34.96885
 Molecular mass:   328.02511 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3115.648407228.903618468.52494
           X            1.00000  -0.00010  -0.00174
           Y            0.00013   0.99988   0.01521
           Z            0.00174  -0.01521   0.99988
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02780     0.01198     0.01023
 Rotational constants (GHZ):           0.57925     0.24966     0.21311
 Zero-point vibrational energy     811897.1 (Joules/Mol)
                                  194.04806 (Kcal/Mol)
 Warning -- explicit consideration of  28 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     50.77    68.57    80.75    91.33   114.84
          (Kelvin)            126.22   160.06   192.39   211.31   232.87
                              252.16   271.79   291.91   302.99   340.13
                              366.62   402.60   410.81   445.60   481.60
                              614.75   649.37   683.09   706.27   793.79
                              796.84   865.28   871.31   958.88   974.16
                             1029.53  1036.27  1131.40  1166.58  1235.30
                             1277.15  1320.25  1325.68  1354.64  1366.04
                             1386.35  1390.83  1417.38  1424.04  1454.54
                             1483.83  1566.90  1585.81  1610.13  1617.59
                             1644.80  1651.15  1679.30  1686.46  1804.44
                             1811.98  1823.55  1829.46  1843.86  1865.93
                             1905.21  1907.93  1916.38  1955.79  1977.67
                             2001.36  2008.32  2032.99  2040.39  2041.25
                             2066.16  2080.90  2140.98  2151.43  2182.02
                             2201.58  2223.88  2229.39  2237.82  2239.26
                             2261.19  2272.88  2610.66  2634.88  4546.98
                             4553.00  4563.78  4570.48  4571.59  4575.36
                             4588.17  4591.59  4638.43  4640.12  4652.11
                             4657.17  4679.90  4680.97  5262.74  5268.48
                             5649.61  5656.29
 
 Zero-point correction=                           0.309235 (Hartree/Particle)
 Thermal correction to Energy=                    0.327792
 Thermal correction to Enthalpy=                  0.328736
 Thermal correction to Gibbs Free Energy=         0.260526
 Sum of electronic and zero-point Energies=          -2902.013590
 Sum of electronic and thermal Energies=             -2901.995034
 Sum of electronic and thermal Enthalpies=           -2901.994089
 Sum of electronic and thermal Free Energies=        -2902.062300
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  205.692             67.657            143.561
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.259
 Rotational               0.889              2.981             33.611
 Vibrational            203.915             61.695             65.313
 Vibration     1          0.594              1.982              5.507
 Vibration     2          0.595              1.978              4.912
 Vibration     3          0.596              1.975              4.589
 Vibration     4          0.597              1.972              4.346
 Vibration     5          0.600              1.963              3.895
 Vibration     6          0.601              1.958              3.710
 Vibration     7          0.607              1.940              3.247
 Vibration     8          0.613              1.920              2.892
 Vibration     9          0.617              1.906              2.712
 Vibration    10          0.622              1.889              2.528
 Vibration    11          0.627              1.873              2.378
 Vibration    12          0.633              1.855              2.239
 Vibration    13          0.639              1.836              2.107
 Vibration    14          0.643              1.825              2.039
 Vibration    15          0.655              1.785              1.830
 Vibration    16          0.665              1.755              1.697
 Vibration    17          0.680              1.711              1.535
 Vibration    18          0.683              1.701              1.500
 Vibration    19          0.699              1.655              1.364
 Vibration    20          0.716              1.606              1.237
 Vibration    21          0.789              1.411              0.868
 Vibration    22          0.810              1.358              0.792
 Vibration    23          0.831              1.306              0.724
 Vibration    24          0.847              1.270              0.681
 Vibration    25          0.907              1.136              0.541
 Vibration    26          0.909              1.131              0.536
 Vibration    27          0.960              1.029              0.447
 Vibration    28          0.964              1.020              0.440
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.146832-119       -119.833180       -275.926095
 Total V=0       0.254020D+23         22.404868         51.589115
 Vib (Bot)       0.635935-135       -135.196587       -311.301646
 Vib (Bot)    1  0.586534D+01          0.768293          1.769060
 Vib (Bot)    2  0.433841D+01          0.637330          1.467508
 Vib (Bot)    3  0.368102D+01          0.565969          1.303191
 Vib (Bot)    4  0.325182D+01          0.512127          1.179215
 Vib (Bot)    5  0.258023D+01          0.411658          0.947877
 Vib (Bot)    6  0.234457D+01          0.370062          0.852100
 Vib (Bot)    7  0.184052D+01          0.264940          0.610047
 Vib (Bot)    8  0.152314D+01          0.182739          0.420771
 Vib (Bot)    9  0.138188D+01          0.140471          0.323448
 Vib (Bot)   10  0.124835D+01          0.096336          0.221823
 Vib (Bot)   11  0.114785D+01          0.059884          0.137887
 Vib (Bot)   12  0.105992D+01          0.025273          0.058193
 Vib (Bot)   13  0.981712D+00         -0.008016         -0.018458
 Vib (Bot)   14  0.942937D+00         -0.025517         -0.058756
 Vib (Bot)   15  0.830783D+00         -0.080513         -0.185387
 Vib (Bot)   16  0.764171D+00         -0.116809         -0.268963
 Vib (Bot)   17  0.687150D+00         -0.162948         -0.375203
 Vib (Bot)   18  0.671384D+00         -0.173029         -0.398415
 Vib (Bot)   19  0.610663D+00         -0.214198         -0.493210
 Vib (Bot)   20  0.556567D+00         -0.254482         -0.585967
 Vib (Bot)   21  0.408660D+00         -0.388637         -0.894871
 Vib (Bot)   22  0.379544D+00         -0.420738         -0.968784
 Vib (Bot)   23  0.353843D+00         -0.451189         -1.038901
 Vib (Bot)   24  0.337513D+00         -0.471710         -1.086152
 Vib (Bot)   25  0.283980D+00         -0.546712         -1.258852
 Vib (Bot)   26  0.282317D+00         -0.549263         -1.264725
 Vib (Bot)   27  0.247928D+00         -0.605674         -1.394616
 Vib (Bot)   28  0.245149D+00         -0.610571         -1.405891
 Vib (V=0)       0.110017D+08          7.041461         16.213564
 Vib (V=0)    1  0.638661D+01          0.805271          1.854204
 Vib (V=0)    2  0.486713D+01          0.687273          1.582504
 Vib (V=0)    3  0.421483D+01          0.624780          1.438608
 Vib (V=0)    4  0.379004D+01          0.578643          1.332376
 Vib (V=0)    5  0.312822D+01          0.495298          1.140465
 Vib (V=0)    6  0.289729D+01          0.461992          1.063775
 Vib (V=0)    7  0.240723D+01          0.381517          0.878475
 Vib (V=0)    8  0.210310D+01          0.322861          0.743414
 Vib (V=0)    9  0.196956D+01          0.294369          0.677809
 Vib (V=0)   10  0.184476D+01          0.265940          0.612349
 Vib (V=0)   11  0.175202D+01          0.243539          0.560768
 Vib (V=0)   12  0.167193D+01          0.223219          0.513981
 Vib (V=0)   13  0.160171D+01          0.204583          0.471070
 Vib (V=0)   14  0.156730D+01          0.195152          0.449355
 Vib (V=0)   15  0.146964D+01          0.167211          0.385017
 Vib (V=0)   16  0.141321D+01          0.150208          0.345866
 Vib (V=0)   17  0.134981D+01          0.130272          0.299963
 Vib (V=0)   18  0.133711D+01          0.126168          0.290512
 Vib (V=0)   19  0.128925D+01          0.110336          0.254058
 Vib (V=0)   20  0.124818D+01          0.096276          0.221683
 Vib (V=0)   21  0.114576D+01          0.059093          0.136066
 Vib (V=0)   22  0.112774D+01          0.052208          0.120213
 Vib (V=0)   23  0.111254D+01          0.046316          0.106646
 Vib (V=0)   24  0.110325D+01          0.042675          0.098264
 Vib (V=0)   25  0.107502D+01          0.031415          0.072337
 Vib (V=0)   26  0.107420D+01          0.031084          0.071574
 Vib (V=0)   27  0.105809D+01          0.024524          0.056469
 Vib (V=0)   28  0.105686D+01          0.024019          0.055306
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.233516D+09          8.368316         19.268759
 Rotational      0.494380D+07          6.694061         15.413644
 
                         Proline_RS_Cis_Neu_CuCl.xyz Readded CPHF=(Grid=Fine) and
  CalcAll after complete opt
                                                             IR Spectrum
 
     33      33  33333333333333                 1111111111111111111111111111111111111111                                             
     99      66  22222211111111                 885555555544444443333333222222111111100099999999888777666655444433222222111111       
     32      65  55332298877766                 318755543198431119975322987655764421083198664421851821760055975231885310876431886543 
     17      28  33735419077240                 150265060758669836159264722794278349291105749218891606766142151750605613952741803685 
 
     XX      XX  XXXXXXXXXXXXXX                 XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX 
     XX                                         XX      XXX     X  X     XX  X           X                XX                         
     XX                                          X      XX      X  X                                      X                          
     XX                                          X       X      X  X                                      X                          
                                                 X       X         X                                                                 
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 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000001069    0.000001543   -0.000001490
      2        6           0.000000272   -0.000000333    0.000000912
      3        6           0.000000028   -0.000000421   -0.000004877
      4        1          -0.000002443    0.000003709   -0.000002001
      5        1          -0.000001261    0.000001975   -0.000000255
      6        6           0.000000908   -0.000001820   -0.000005186
      7        1          -0.000001050    0.000000887   -0.000007265
      8        1           0.000001123   -0.000002195   -0.000004608
      9        7           0.000000944   -0.000001689   -0.000001754
     10        1           0.000001470   -0.000002133    0.000002073
     11        1          -0.000000559    0.000001036    0.000002960
     12        1           0.000002157   -0.000003849   -0.000000953
     13        6          -0.000000294   -0.000000279   -0.000007917
     14        1           0.000002259   -0.000004224   -0.000006183
     15        8          -0.000000987    0.000000959   -0.000007141
     16        8          -0.000000417   -0.000000370   -0.000011293
     17        1           0.000000259   -0.000001437   -0.000011853
     18        6           0.000000413   -0.000000025    0.000006132
     19        6           0.000000411    0.000000114    0.000008411
     20        6          -0.000000327    0.000001050    0.000005785
     21        1           0.000001886   -0.000002127    0.000009399
     22        1          -0.000000445    0.000001681    0.000010690
     23        6           0.000000661   -0.000000647    0.000002278
     24        1          -0.000000012    0.000000618    0.000006575
     25        1          -0.000001909    0.000003539    0.000005303
     26        6          -0.000000645    0.000000843   -0.000001066
     27        7           0.000000868   -0.000001217    0.000002539
     28        1          -0.000001025    0.000002253    0.000005840
     29        1           0.000001343   -0.000001483    0.000007065
     30        1           0.000001931   -0.000002877    0.000002315
     31        1           0.000002373   -0.000003291    0.000002318
     32        8          -0.000001123    0.000001639   -0.000003308
     33        8          -0.000000974    0.000001373   -0.000001769
     34        1          -0.000000503    0.000000657    0.000000011
     35       29          -0.000000663    0.000000697   -0.000001796
     36       17          -0.000003600    0.000005844    0.000000108
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000011853 RMS     0.000003518
 Red2BG is reusing G-inverse.
 Leave Link  716 at Thu Feb 24 21:37:35 2022, MaxMem=  1073741824 cpu:         0.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
 1\1\GINC-COMP-BC-0308\Freq\UBHandHLYP\6-31++G(d,p)\C10H18Cl1Cu1N2O4(1+
 ,2)\JDB488\24-Feb-2022\0\\#P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFin
 e) CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Proline_RS_Ci
 s_Neu_CuCl.xyz Readded CPHF=(Grid=Fine) and CalcAll after complete opt
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 LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE
 WRONG CONCLUSION WITH CONFIDENCE.
 Job cpu time:       1 days  8 hours 11 minutes 17.5 seconds.
 File lengths (MBytes):  RWF=   1858 Int=      0 D2E=      0 Chk=     35 Scr=      1
 Normal termination of Gaussian 09 at Thu Feb 24 21:37:36 2022.
